# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pr3TaO7_Cmcm_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2251482'
loop_
_audit_author_name
_audit_author_address
'Igor Gussev'
;University of Tennessee, Knoxville
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

# Information for phase 1
_pd_block_id                     
2023-02-22T11:22|Pr3TaO7_Cmcm|phase_1|Igor_Gussev

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  '-C 2c 2'

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS-II



# phase info for Pr3TaO7_Cmcm_Ta_at_0 follows
_pd_phase_name                   Pr3TaO7_Cmcm_Ta_at_0
_cell_measurement_temperature    ?
_cell_length_a                   10.98883(4)
_cell_length_b                   7.51223(3)
_cell_length_c                   7.680156(29)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     634.0015(31)
_exptl_crystal_density_diffrn    7.4977
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,z
3 x,-y,1/2+z
4 -x,-y,1/2+z
5 -x,-y,-z
6 x,-y,-z
7 -x,y,1/2-z
8 x,y,1/2-z
9 1/2+x,1/2+y,z
10 1/2-x,1/2+y,z
11 1/2+x,1/2-y,1/2+z
12 1/2-x,1/2-y,1/2+z
13 1/2-x,1/2-y,-z
14 1/2+x,1/2-y,-z
15 1/2-x,1/2+y,1/2-z
16 1/2+x,1/2+y,1/2-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Pr1 Pr 0.00000 0.50000 0.00000 1.0000 Uani 0.0113 4
Pr5 Pr 0.22840(8) 0.79583(12) 0.25000 1.0000 Uani 0.0059 8
Ta1 Ta 0.00000 0.00000 0.00000 1.0000 Uani 0.0029 4
O1 O 0.37428(5) 0.68617(9) 0.03463(7) 1.0000 Uani 0.0137 16
O17 O 0.13093(7) 0.52371(11) 0.25000 1.0000 Uani 0.0068 8
O25 O 0.00000 0.93200(15) 0.25000 1.0000 Uani 0.0080 4


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
O 28 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Pr 12 22.044 19.6697 12.3856 2.8243 2.7739 0.2221 16.7669 143.644 2.0583 0.458
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Ta 4 29.2024 15.2293 14.5135 4.7649 1.7733 9.3705 0.296 63.3644 9.2435 0.691
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'O7 Pr3 Ta'
_chemical_formula_weight         715.66

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O17 2.4059(5) 1_555 1_555 yes
Pr1 O17 2.4059(5) 1_555 2_555 yes
Pr1 O17 2.4059(5) 1_555 3_564 yes
Pr1 O17 2.4059(5) 1_555 4_564 yes
Pr5 O1 2.4463(9) 1_555 1_555 yes
Pr5 O1 2.4463(9) 1_555 8_555 yes
Pr5 O1 2.4637(7) 1_555 12_565 yes
Pr5 O1 2.4637(7) 1_555 13_565 yes
Pr5 O17 2.3078(11) 1_555 1_555 yes
Pr5 O17 2.3066(12) 1_555 10_555 yes
Ta1 O1 1.9838(5) 1_555 9_445 yes
Ta1 O1 1.9838(5) 1_555 10_545 yes
Ta1 O1 1.9838(5) 1_555 13_555 yes
Ta1 O1 1.9838(5) 1_555 14_455 yes
Ta1 O25 1.98683(29) 1_555 1_545 yes
Ta1 O25 1.98683(29) 1_555 3_564 yes
O1 Pr5 2.4463(9) 1_555 1_555 yes
O1 Pr5 2.4637(7) 1_555 12_564 yes
O1 Ta1 1.9838(5) 1_555 9_555 yes
O17 Pr1 2.4059(5) 1_555 1_555 yes
O17 Pr1 2.4059(5) 1_555 3_565 yes
O17 Pr5 2.3078(11) 1_555 1_555 yes
O17 Pr5 2.3066(12) 1_555 10_545 yes
O25 Ta1 1.98683(29) 1_555 1_565 yes
O25 Ta1 1.98683(29) 1_555 3_565 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O17 Pr5 O17 165.57(5) 1_555 1_555 10_555 yes
O1 Ta1 O1 88.28(4) 9_445 1_555 10_545 yes
O1 Ta1 O1 180 9_445 1_555 13_555 yes
O1 Ta1 O1 91.72(4) 10_545 1_555 13_555 yes
O1 Ta1 O1 91.72(4) 9_445 1_555 14_455 yes
O1 Ta1 O1 180 10_545 1_555 14_455 yes
O1 Ta1 O1 88.28(4) 13_555 1_555 14_455 yes
O1 Ta1 O25 92.964(28) 9_445 1_555 1_545 yes
O1 Ta1 O25 92.964(28) 10_545 1_555 1_545 yes
O1 Ta1 O25 87.036(28) 13_555 1_555 1_545 yes
O1 Ta1 O25 87.036(28) 14_455 1_555 1_545 yes
O1 Ta1 O25 87.036(28) 9_445 1_555 3_564 yes
O1 Ta1 O25 87.036(28) 10_545 1_555 3_564 yes
O1 Ta1 O25 92.964(28) 13_555 1_555 3_564 yes
O1 Ta1 O25 92.964(28) 14_455 1_555 3_564 yes
O25 Ta1 O25 180 1_545 1_555 3_564 yes
Pr5 O17 Pr5 110.27(3) 1_555 1_555 10_545 yes
Ta1 O25 Ta1 150.20(6) 1_565 1_555 3_565 yes
_pd_proc_ls_pref_orient_corr     
;
March-Dollase correction, histogram 2 coef. = 1.000 axis = [0, 0, 1]
March-Dollase correction, histogram 1 coef. = 1.000 axis = [0, 0, 1]
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HO3TAO7_FM-3M_ABS_overall
_database_code_depnum_ccdc_archive 'CCDC 2251490'
loop_
_audit_author_name
_audit_author_address
'Igor Gussev'
;University of Tennessee, Knoxville
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.02
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     10
_refine_ls_goodness_of_fit_all   3.90
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   Fm-3m
_cell_length_a                   5.25850(11)
_cell_length_b                   5.2585
_cell_length_c                   5.2585
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     145.407(9)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x,+y,-z
5 -z,+x,+y
6 +y,-z,+x
7 -z,+x,-y
8 -y,-z,+x
9 +y,-z,-x
10 -x,+y,-z
11 -z,-x,+y
12 +x,-y,-z
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y,+x,-z
17 -z,+y,+x
18 +x,-z,+y
19 -z,+y,-x
20 -x,-z,+y
21 +x,-z,-y
22 -y,+x,-z
23 -z,-y,+x
24 +y,-x,-z
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x,-y,+z
-5 +z,-x,-y
-6 -y,+z,-x
-7 +z,-x,+y
-8 +y,+z,-x
-9 -y,+z,+x
-10 +x,-y,+z
-11 +z,+x,-y
-12 -x,+y,+z
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y,-x,+z
-17 +z,-y,-x
-18 -x,+z,-y
-19 +z,-y,+x
-20 +x,+z,-y
-21 -x,+z,+y
-22 +y,-x,+z
-23 +z,+y,-x
-24 -y,+x,+z
101 +x,+y+1/2,+z+1/2
102 +z,+x+1/2,+y+1/2
103 +y,+z+1/2,+x+1/2
104 +x,+y+1/2,-z+1/2
105 -z,+x+1/2,+y+1/2
106 +y,-z+1/2,+x+1/2
107 -z,+x+1/2,-y+1/2
108 -y,-z+1/2,+x+1/2
109 +y,-z+1/2,-x+1/2
110 -x,+y+1/2,-z+1/2
111 -z,-x+1/2,+y+1/2
112 +x,-y+1/2,-z+1/2
113 +y,+x+1/2,+z+1/2
114 +z,+y+1/2,+x+1/2
115 +x,+z+1/2,+y+1/2
116 +y,+x+1/2,-z+1/2
117 -z,+y+1/2,+x+1/2
118 +x,-z+1/2,+y+1/2
119 -z,+y+1/2,-x+1/2
120 -x,-z+1/2,+y+1/2
121 +x,-z+1/2,-y+1/2
122 -y,+x+1/2,-z+1/2
123 -z,-y+1/2,+x+1/2
124 +y,-x+1/2,-z+1/2
-101 -x,-y+1/2,-z+1/2
-102 -z,-x+1/2,-y+1/2
-103 -y,-z+1/2,-x+1/2
-104 -x,-y+1/2,+z+1/2
-105 +z,-x+1/2,-y+1/2
-106 -y,+z+1/2,-x+1/2
-107 +z,-x+1/2,+y+1/2
-108 +y,+z+1/2,-x+1/2
-109 -y,+z+1/2,+x+1/2
-110 +x,-y+1/2,+z+1/2
-111 +z,+x+1/2,-y+1/2
-112 -x,+y+1/2,+z+1/2
-113 -y,-x+1/2,-z+1/2
-114 -z,-y+1/2,-x+1/2
-115 -x,-z+1/2,-y+1/2
-116 -y,-x+1/2,+z+1/2
-117 +z,-y+1/2,-x+1/2
-118 -x,+z+1/2,-y+1/2
-119 +z,-y+1/2,+x+1/2
-120 +x,+z+1/2,-y+1/2
-121 -x,+z+1/2,+y+1/2
-122 +y,-x+1/2,+z+1/2
-123 +z,+y+1/2,-x+1/2
-124 -y,+x+1/2,+z+1/2
201 +x+1/2,+y,+z+1/2
202 +z+1/2,+x,+y+1/2
203 +y+1/2,+z,+x+1/2
204 +x+1/2,+y,-z+1/2
205 -z+1/2,+x,+y+1/2
206 +y+1/2,-z,+x+1/2
207 -z+1/2,+x,-y+1/2
208 -y+1/2,-z,+x+1/2
209 +y+1/2,-z,-x+1/2
210 -x+1/2,+y,-z+1/2
211 -z+1/2,-x,+y+1/2
212 +x+1/2,-y,-z+1/2
213 +y+1/2,+x,+z+1/2
214 +z+1/2,+y,+x+1/2
215 +x+1/2,+z,+y+1/2
216 +y+1/2,+x,-z+1/2
217 -z+1/2,+y,+x+1/2
218 +x+1/2,-z,+y+1/2
219 -z+1/2,+y,-x+1/2
220 -x+1/2,-z,+y+1/2
221 +x+1/2,-z,-y+1/2
222 -y+1/2,+x,-z+1/2
223 -z+1/2,-y,+x+1/2
224 +y+1/2,-x,-z+1/2
-201 -x+1/2,-y,-z+1/2
-202 -z+1/2,-x,-y+1/2
-203 -y+1/2,-z,-x+1/2
-204 -x+1/2,-y,+z+1/2
-205 +z+1/2,-x,-y+1/2
-206 -y+1/2,+z,-x+1/2
-207 +z+1/2,-x,+y+1/2
-208 +y+1/2,+z,-x+1/2
-209 -y+1/2,+z,+x+1/2
-210 +x+1/2,-y,+z+1/2
-211 +z+1/2,+x,-y+1/2
-212 -x+1/2,+y,+z+1/2
-213 -y+1/2,-x,-z+1/2
-214 -z+1/2,-y,-x+1/2
-215 -x+1/2,-z,-y+1/2
-216 -y+1/2,-x,+z+1/2
-217 +z+1/2,-y,-x+1/2
-218 -x+1/2,+z,-y+1/2
-219 +z+1/2,-y,+x+1/2
-220 +x+1/2,+z,-y+1/2
-221 -x+1/2,+z,+y+1/2
-222 +y+1/2,-x,+z+1/2
-223 +z+1/2,+y,-x+1/2
-224 -y+1/2,+x,+z+1/2
301 +x+1/2,+y+1/2,+z
302 +z+1/2,+x+1/2,+y
303 +y+1/2,+z+1/2,+x
304 +x+1/2,+y+1/2,-z
305 -z+1/2,+x+1/2,+y
306 +y+1/2,-z+1/2,+x
307 -z+1/2,+x+1/2,-y
308 -y+1/2,-z+1/2,+x
309 +y+1/2,-z+1/2,-x
310 -x+1/2,+y+1/2,-z
311 -z+1/2,-x+1/2,+y
312 +x+1/2,-y+1/2,-z
313 +y+1/2,+x+1/2,+z
314 +z+1/2,+y+1/2,+x
315 +x+1/2,+z+1/2,+y
316 +y+1/2,+x+1/2,-z
317 -z+1/2,+y+1/2,+x
318 +x+1/2,-z+1/2,+y
319 -z+1/2,+y+1/2,-x
320 -x+1/2,-z+1/2,+y
321 +x+1/2,-z+1/2,-y
322 -y+1/2,+x+1/2,-z
323 -z+1/2,-y+1/2,+x
324 +y+1/2,-x+1/2,-z
-301 -x+1/2,-y+1/2,-z
-302 -z+1/2,-x+1/2,-y
-303 -y+1/2,-z+1/2,-x
-304 -x+1/2,-y+1/2,+z
-305 +z+1/2,-x+1/2,-y
-306 -y+1/2,+z+1/2,-x
-307 +z+1/2,-x+1/2,+y
-308 +y+1/2,+z+1/2,-x
-309 -y+1/2,+z+1/2,+x
-310 +x+1/2,-y+1/2,+z
-311 +z+1/2,+x+1/2,-y
-312 -x+1/2,+y+1/2,+z
-313 -y+1/2,-x+1/2,-z
-314 -z+1/2,-y+1/2,-x
-315 -x+1/2,-z+1/2,-y
-316 -y+1/2,-x+1/2,+z
-317 +z+1/2,-y+1/2,-x
-318 -x+1/2,+z+1/2,-y
-319 +z+1/2,-y+1/2,+x
-320 +x+1/2,+z+1/2,-y
-321 -x+1/2,+z+1/2,+y
-322 +y+1/2,-x+1/2,+z
-323 +z+1/2,+y+1/2,-x
-324 -y+1/2,+x+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ho Ho1 0.0 0.0 0.0 0.75 Uiso 0.0212(5) 4
Ta Ta1 0.0 0.0 0.0 0.25 Uiso 0.0212(5) 4
O- O1 0.25 0.25 0.25 0.875 Uiso 0.0681(8) 8

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Ho3.00 O7.00 Ta1.00'
_chemical_formula_weight         787.73
_cell_formula_units_Z            1

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Ho1 3.71832(5) . 101_544 N
Ho1 Ho1 3.71832(5) . 101_545 N
Ho1 Ho1 3.71832(5) . 101_554 N
Ho1 Ho1 3.71832(5) . 101_555 N
Ho1 Ho1 3.71832(5) . 201_454 N
Ho1 Ho1 3.71832(5) . 201_455 N
Ho1 Ho1 3.71832(5) . 201_554 N
Ho1 Ho1 3.71832(5) . 201_555 N
Ho1 Ho1 3.71832(8) . 301_445 N
Ho1 Ho1 3.71832(8) . 301_455 N
Ho1 Ho1 3.71832(8) . 301_545 N
Ho1 Ho1 3.71832(8) . 301_555 N
Ho1 O1 2.277000(30) . 1_555 N
Ho1 O1 2.277000(30) . 4_555 N
Ho1 O1 2.277000(30) . 5_555 N
Ho1 O1 2.277000(30) . 6_555 N
Ho1 O1 2.277000(30) . 7_555 N
Ho1 O1 2.277000(30) . 8_555 N
Ho1 O1 2.277000(30) . 9_555 N
Ho1 O1 2.277000(30) . -1_555 N
Ta1 O1 2.277000(30) . 1_555 N
Ta1 O1 2.277000(30) . 4_555 N
Ta1 O1 2.277000(30) . 5_555 N
Ta1 O1 2.277000(30) . 6_555 N
Ta1 O1 2.277000(30) . 7_555 N
Ta1 O1 2.277000(30) . 8_555 N
Ta1 O1 2.277000(30) . 9_555 N
Ta1 O1 2.277000(30) . -1_555 N
O1 Ho1 2.277000(30) . 1_555 N
O1 Ho1 2.277000(30) . 101_555 N
O1 Ho1 2.277000(30) . 201_555 N
O1 Ho1 2.277000(30) . 301_555 N
O1 Ta1 2.277000(30) . 1_555 N
O1 Ta1 2.277000(30) . 101_555 N
O1 Ta1 2.277000(30) . 201_555 N
O1 Ta1 2.277000(30) . 301_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O1 70.5288(16) 1_555 . 4_555 N
O1 Ho1 O1 70.5288(8) 1_555 . 5_555 N
O1 Ho1 O1 70.5288(8) 1_555 . 6_555 N
O1 Ho1 O1 109.4712(8) 1_555 . 7_555 N
O1 Ho1 O1 109.4712(16) 1_555 . 8_555 N
O1 Ho1 O1 109.4712(8) 1_555 . 9_555 N
O1 Ho1 O1 180.0 1_555 . -1_555 N
O1 Ho1 O1 109.4712(8) 4_555 . 5_555 N
O1 Ho1 O1 109.4712(8) 4_555 . 6_555 N
O1 Ho1 O1 70.5288(8) 4_555 . 7_555 N
O1 Ho1 O1 180.0 4_555 . 8_555 N
O1 Ho1 O1 70.5288(8) 4_555 . 9_555 N
O1 Ho1 O1 109.4712(16) 4_555 . -1_555 N
O1 Ho1 O1 109.4712(16) 5_555 . 6_555 N
O1 Ho1 O1 70.5288(16) 5_555 . 7_555 N
O1 Ho1 O1 70.5288(8) 5_555 . 8_555 N
O1 Ho1 O1 180.0 5_555 . 9_555 N
O1 Ho1 O1 109.4712(8) 5_555 . -1_555 N
O1 Ho1 O1 180.0 6_555 . 7_555 N
O1 Ho1 O1 70.5288(8) 6_555 . 8_555 N
O1 Ho1 O1 70.5288(16) 6_555 . 9_555 N
O1 Ho1 O1 109.4712(8) 6_555 . -1_555 N
O1 Ho1 O1 109.4712(8) 7_555 . 8_555 N
O1 Ho1 O1 109.4712(16) 7_555 . 9_555 N
O1 Ho1 O1 70.5288(8) 7_555 . -1_555 N
O1 Ho1 O1 109.4712(8) 8_555 . 9_555 N
O1 Ho1 O1 70.5288(16) 8_555 . -1_555 N
O1 Ho1 O1 70.5288(8) 9_555 . -1_555 N
O1 Ta1 O1 70.5288(16) 1_555 . 4_555 N
O1 Ta1 O1 70.5288(8) 1_555 . 5_555 N
O1 Ta1 O1 70.5288(8) 1_555 . 6_555 N
O1 Ta1 O1 109.4712(8) 1_555 . 7_555 N
O1 Ta1 O1 109.4712(16) 1_555 . 8_555 N
O1 Ta1 O1 109.4712(8) 1_555 . 9_555 N
O1 Ta1 O1 180.0 1_555 . -1_555 N
O1 Ta1 O1 109.4712(8) 4_555 . 5_555 N
O1 Ta1 O1 109.4712(8) 4_555 . 6_555 N
O1 Ta1 O1 70.5288(8) 4_555 . 7_555 N
O1 Ta1 O1 180.0 4_555 . 8_555 N
O1 Ta1 O1 70.5288(8) 4_555 . 9_555 N
O1 Ta1 O1 109.4712(16) 4_555 . -1_555 N
O1 Ta1 O1 109.4712(16) 5_555 . 6_555 N
O1 Ta1 O1 70.5288(16) 5_555 . 7_555 N
O1 Ta1 O1 70.5288(8) 5_555 . 8_555 N
O1 Ta1 O1 180.0 5_555 . 9_555 N
O1 Ta1 O1 109.4712(8) 5_555 . -1_555 N
O1 Ta1 O1 180.0 6_555 . 7_555 N
O1 Ta1 O1 70.5288(8) 6_555 . 8_555 N
O1 Ta1 O1 70.5288(16) 6_555 . 9_555 N
O1 Ta1 O1 109.4712(8) 6_555 . -1_555 N
O1 Ta1 O1 109.4712(8) 7_555 . 8_555 N
O1 Ta1 O1 109.4712(16) 7_555 . 9_555 N
O1 Ta1 O1 70.5288(8) 7_555 . -1_555 N
O1 Ta1 O1 109.4712(8) 8_555 . 9_555 N
O1 Ta1 O1 70.5288(16) 8_555 . -1_555 N
O1 Ta1 O1 70.5288(8) 9_555 . -1_555 N
Ho1 O1 Ho1 109.4712(8) 1_555 . 101_555 N
Ho1 O1 Ho1 109.4712(8) 1_555 . 201_555 N
Ho1 O1 Ho1 109.4712(16) 1_555 . 301_555 N
Ho1 O1 Ta1 0.0 1_555 . 1_555 N
Ho1 O1 Ta1 109.4712(8) 1_555 . 101_555 N
Ho1 O1 Ta1 109.4712(8) 1_555 . 201_555 N
Ho1 O1 Ta1 109.4712(16) 1_555 . 301_555 N
Ho1 O1 Ho1 109.4712(16) 101_555 . 201_555 N
Ho1 O1 Ho1 109.4712(8) 101_555 . 301_555 N
Ho1 O1 Ta1 109.4712(8) 101_555 . 1_555 N
Ho1 O1 Ta1 0.0 101_555 . 101_555 N
Ho1 O1 Ta1 109.4712(16) 101_555 . 201_555 N
Ho1 O1 Ta1 109.4712(8) 101_555 . 301_555 N
Ho1 O1 Ho1 109.4712(8) 201_555 . 301_555 N
Ho1 O1 Ta1 109.4712(8) 201_555 . 1_555 N
Ho1 O1 Ta1 109.4712(16) 201_555 . 101_555 N
Ho1 O1 Ta1 0.0 201_555 . 201_555 N
Ho1 O1 Ta1 109.4712(8) 201_555 . 301_555 N
Ho1 O1 Ta1 109.4712(16) 301_555 . 1_555 N
Ho1 O1 Ta1 109.4712(8) 301_555 . 101_555 N
Ho1 O1 Ta1 109.4712(8) 301_555 . 201_555 N
Ho1 O1 Ta1 0.0 301_555 . 301_555 N
Ta1 O1 Ta1 109.4712(8) 1_555 . 101_555 N
Ta1 O1 Ta1 109.4712(8) 1_555 . 201_555 N
Ta1 O1 Ta1 109.4712(16) 1_555 . 301_555 N
Ta1 O1 Ta1 109.4712(16) 101_555 . 201_555 N
Ta1 O1 Ta1 109.4712(8) 101_555 . 301_555 N
Ta1 O1 Ta1 109.4712(8) 201_555 . 301_555 N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      ?
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
Ho+3 3.0 0.8010 International_Tables_Vol_C
Ta+5 1.0 0.6910 International_Tables_Vol_C
O-2 7.0 0.5803 International_Tables_Vol_C
_diffrn_radiation_probe          neutron
_pd_proc_ls_prof_R_factor        0.0571
_pd_proc_ls_prof_wR_factor       0.0734
_pd_proc_ls_prof_wR_expected     0.0189
_refine_ls_R_Fsqd_factor         0.56122

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:   2.411590E-02 2:   9.694140E-03 3:   9.034440E-04 4:   3.114130E-04
      5:   9.366140E-04 6:   8.777060E-04
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 TOF Profile function number 3 with  21 terms
 Profile coefficients for exponential pseudovoigt
  convolution Von Dreele, 1990 (unpublished)
 #1 (alp  ) =   0.1225 #2 (bet-0) = 0.058640 #3 (bet-1) = 0.095311
 #4 (sig-0) =      0.0 #5 (sig-1) =     43.9 #6 (sig-2) =    122.7
 #7 (gam-0) =     1.81 #8 (gam-1) =    21.44 #9 (gam-2) =     4.33
 #10(gsf  ) =     0.00 #11(g1ec ) =     0.00 #12(g2ec ) =     0.00
 #13(rstr ) =    0.000 #14(rsta ) =    0.000 #15(rsca ) =    0.000
 #16(L11)   =    0.000 #17(L22)   =    0.000 #18(L33)   =    0.000
 #19(L12)   =    0.000 #20(L13)   =    0.000 #21(L23)   =    0.000
 Peak tails are ignored  where the intensity is below 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_info_datetime           2023-02-22T09:58:13
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_fixed            120.400

#---- raw/calc data loop -----

loop_
_pd_meas_time_of_flight
_pd_proc_d_spacing
_pd_meas_intensity_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1137.28 . 0.0126(9) . . .
1138.35 . 0.0133(9) . . .
1139.42 . 0.0123(9) . . .
1140.48 . 0.0125(9) . . .
1141.55 . 0.0114(9) . . .
1142.63 . 0.0114(9) . . .
1143.70 . 0.0128(9) . . .
1144.77 . 0.0115(9) . . .
1145.85 . 0.0128(9) . . .
1146.92 . 0.0137(9) . . .
1148.00 . 0.0118(9) . . .
1149.07 . 0.0114(9) . . .
1150.15 . 0.0126(9) . . .
1151.23 . 0.0129(9) . . .
1152.31 . 0.0119(9) . . .
1153.39 . 0.0126(9) . . .
1154.47 . 0.0120(9) . . .
1155.56 . 0.0139(9) . . .
1156.64 . 0.0122(9) . . .
1157.73 . 0.0135(9) . . .
1158.81 . 0.0139(9) . . .
1159.90 . 0.0124(9) . . .
1160.99 . 0.0123(9) . . .
1162.08 . 0.0121(9) . . .
1163.17 . 0.0120(9) . . .
1164.26 . 0.0120(9) . . .
1165.35 . 0.0130(9) . . .
1166.44 . 0.0120(9) . . .
1167.54 . 0.0122(9) . . .
1168.63 . 0.0122(9) . . .
1169.73 . 0.0124(9) . . .
1170.83 . 0.0139(9) . . .
1171.93 . 0.0131(9) . . .
1173.03 . 0.0122(9) . . .
1174.13 . 0.0115(9) . . .
1175.23 . 0.0129(9) . . .
1176.33 . 0.0123(9) . . .
1177.44 . 0.0127(9) . . .
1178.54 . 0.0119(9) . . .
1179.65 . 0.0127(9) . . .
1180.75 . 0.0131(9) . . .
1181.86 . 0.0123(9) . . .
1182.97 . 0.0120(9) . . .
1184.08 . 0.0125(9) . . .
1185.19 . 0.0125(9) . . .
1186.30 . 0.0129(9) . . .
1187.42 . 0.0132(9) . . .
1188.53 . 0.0131(9) . . .
1189.64 . 0.0125(9) . . .
1190.76 . 0.0121(9) . . .
1191.88 . 0.0119(9) . . .
1193.00 . 0.0126(9) . . .
1194.12 . 0.0126(9) . . .
1195.24 . 0.0130(9) . . .
1196.36 . 0.0127(9) . . .
1197.48 . 0.0137(9) . . .
1198.60 . 0.0135(9) . . .
1199.73 . 0.0137(9) . . .
1200.85 . 0.0118(9) . . .
1201.98 . 0.0111(9) . . .
1203.11 . 0.0132(9) . . .
1204.24 . 0.0132(9) . . .
1205.37 . 0.0137(9) . . .
1206.50 . 0.0132(9) . . .
1207.63 . 0.0118(9) . . .
1208.76 . 0.0138(9) . . .
1209.90 . 0.0115(9) . . .
1211.03 . 0.0123(9) . . .
1212.17 . 0.0147(9) . . .
1213.31 . 0.0130(9) . . .
1214.44 . 0.0127(9) . . .
1215.58 . 0.0126(9) . . .
1216.72 . 0.0127(9) . . .
1217.87 . 0.0131(9) . . .
1219.01 . 0.0127(9) . . .
1220.15 . 0.0130(8) . . .
1221.30 . 0.0132(8) . . .
1222.44 . 0.0127(8) . . .
1223.59 . 0.0126(9) . . .
1224.74 . 0.0131(9) . . .
1225.89 . 0.0128(8) . . .
1227.04 . 0.0129(8) . . .
1228.19 . 0.0131(8) . . .
1229.34 . 0.0129(8) . . .
1230.49 . 0.0128(8) . . .
1231.65 . 0.0140(8) . . .
1232.80 . 0.0132(8) . . .
1233.96 . 0.0135(8) . . .
1235.12 . 0.0133(8) . . .
1236.28 . 0.0129(8) . . .
1237.44 . 0.0128(8) . . .
1238.60 . 0.0106(8) . . .
1239.76 . 0.0126(8) . . .
1240.92 . 0.0123(8) . . .
1242.09 . 0.0119(8) . . .
1243.25 . 0.0127(8) . . .
1244.42 . 0.0141(8) . . .
1245.59 . 0.0121(8) . . .
1246.76 . 0.0138(8) . . .
1247.93 . 0.0124(8) . . .
1249.10 . 0.0114(8) . . .
1250.27 . 0.0127(8) . . .
1251.44 . 0.0131(8) . . .
1252.62 . 0.0124(8) . . .
1253.79 . 0.0140(8) . . .
1254.97 . 0.0111(8) . . .
1256.14 . 0.0120(8) . . .
1257.32 . 0.0137(8) . . .
1258.50 . 0.0126(8) . . .
1259.68 . 0.0128(8) . . .
1260.87 . 0.0126(8) . . .
1262.05 . 0.0130(8) . . .
1263.23 . 0.0121(8) . . .
1264.42 . 0.0111(8) . . .
1265.60 . 0.0131(8) . . .
1266.79 . 0.0123(8) . . .
1267.98 . 0.0137(8) . . .
1269.17 . 0.0120(8) . . .
1270.36 . 0.0130(8) . . .
1271.55 . 0.0140(8) . . .
1272.75 . 0.0124(8) . . .
1273.94 . 0.0122(8) . . .
1275.14 . 0.0136(8) . . .
1276.33 . 0.0115(8) . . .
1277.53 . 0.0127(8) . . .
1278.73 . 0.0127(8) . . .
1279.93 . 0.0124(8) . . .
1281.13 . 0.0141(8) . . .
1282.33 . 0.0126(8) . . .
1283.53 . 0.0142(8) . . .
1284.74 . 0.0132(8) . . .
1285.94 . 0.0130(8) . . .
1287.15 . 0.0137(8) . . .
1288.36 . 0.0125(8) . . .
1289.57 . 0.0137(8) . . .
1290.78 . 0.0126(8) . . .
1291.99 . 0.0141(8) . . .
1293.20 . 0.0125(8) . . .
1294.41 . 0.0130(8) . . .
1295.63 . 0.0124(8) . . .
1296.84 . 0.0124(8) . . .
1298.06 . 0.0111(8) . . .
1299.28 . 0.0119(8) . . .
1300.50 . 0.0133(8) . . .
1301.72 . 0.0122(8) . . .
1302.94 . 0.0129(8) . . .
1304.16 . 0.0127(8) . . .
1305.38 . 0.0136(8) . . .
1306.61 . 0.0144(8) . . .
1307.83 . 0.0128(8) . . .
1309.06 . 0.0127(8) . . .
1310.29 . 0.0141(8) . . .
1311.52 . 0.0136(8) . . .
1312.75 . 0.0142(8) . . .
1313.98 . 0.0121(8) . . .
1315.21 . 0.0142(8) . . .
1316.45 . 0.0130(8) . . .
1317.68 . 0.0125(8) . . .
1318.92 . 0.0126(8) . . .
1320.16 . 0.0137(8) . . .
1321.40 . 0.0123(8) . . .
1322.64 . 0.0128(8) . . .
1323.88 . 0.0138(8) . . .
1325.12 . 0.0138(8) . . .
1326.36 . 0.0126(8) . . .
1327.61 . 0.0137(8) . . .
1328.85 . 0.0115(8) . . .
1330.10 . 0.0135(8) . . .
1331.35 . 0.0132(8) . . .
1332.60 . 0.0141(8) . . .
1333.85 . 0.0134(8) . . .
1335.10 . 0.0130(8) . . .
1336.35 . 0.0138(8) . . .
1337.60 . 0.0137(8) . . .
1338.86 . 0.0122(8) . . .
1340.12 . 0.0133(8) . . .
1341.37 . 0.0120(8) . . .
1342.63 . 0.0136(8) . . .
1343.89 . 0.0136(8) . . .
1345.15 . 0.0128(8) . . .
1346.41 . 0.0142(8) . . .
1347.68 . 0.0142(8) . . .
1348.94 . 0.0129(8) . . .
1350.21 . 0.0124(8) . . .
1351.47 . 0.0131(8) . . .
1352.74 . 0.0120(8) . . .
1354.01 . 0.0129(8) . . .
1355.28 . 0.0149(8) . . .
1356.55 . 0.0136(8) . . .
1357.83 . 0.0130(8) . . .
1359.10 . 0.0141(8) . . .
1360.38 . 0.0137(8) . . .
1361.65 . 0.0143(8) . . .
1362.93 . 0.0141(8) . . .
1364.21 . 0.0117(8) . . .
1365.49 . 0.0139(8) . . .
1366.77 . 0.0143(8) . . .
1368.05 . 0.0132(8) . . .
1369.33 . 0.0144(8) . . .
1370.62 . 0.0125(8) . . .
1371.91 . 0.0133(8) . . .
1373.19 . 0.0140(8) . . .
1374.48 . 0.0143(8) . . .
1375.77 . 0.0120(8) . . .
1377.06 . 0.0127(8) . . .
1378.35 . 0.0123(8) . . .
1379.65 . 0.0125(8) . . .
1380.94 . 0.0127(8) . . .
1382.24 . 0.0141(8) . . .
1383.53 . 0.0128(8) . . .
1384.83 . 0.0136(8) . . .
1386.13 . 0.0135(8) . . .
1387.43 . 0.0137(8) . . .
1388.73 . 0.0138(8) . . .
1390.04 . 0.0131(8) . . .
1391.34 . 0.0134(8) . . .
1392.65 . 0.0141(8) . . .
1393.95 . 0.0133(8) . . .
1395.26 . 0.0141(8) . . .
1396.57 . 0.0121(8) . . .
1397.88 . 0.0139(8) . . .
1399.19 . 0.0130(8) . . .
1400.50 . 0.0146(8) . . .
1401.82 . 0.0140(8) . . .
1403.13 . 0.0129(8) . . .
1404.45 . 0.0128(8) . . .
1405.77 . 0.0135(8) . . .
1407.09 . 0.0141(8) . . .
1408.41 . 0.0133(8) . . .
1409.73 . 0.0145(8) . . .
1411.05 . 0.0147(8) . . .
1412.37 . 0.0120(8) . . .
1413.70 . 0.0138(8) . . .
1415.03 . 0.0133(8) . . .
1416.35 . 0.0138(8) . . .
1417.68 . 0.0134(8) . . .
1419.01 . 0.0125(8) . . .
1420.34 . 0.0141(8) . . .
1421.68 . 0.0129(8) . . .
1423.01 . 0.0137(8) . . .
1424.35 . 0.0133(8) . . .
1425.68 . 0.0128(8) . . .
1427.02 . 0.0122(8) . . .
1428.36 . 0.0132(8) . . .
1429.70 . 0.0150(8) . . .
1431.04 . 0.0125(8) . . .
1432.38 . 0.0138(8) . . .
1433.73 . 0.0137(8) . . .
1435.07 . 0.0125(8) . . .
1436.42 . 0.0138(8) . . .
1437.77 . 0.0144(8) . . .
1439.12 . 0.0140(8) . . .
1440.47 . 0.0133(8) . . .
1441.82 . 0.0137(8) . . .
1443.17 . 0.0141(8) . . .
1444.52 . 0.0139(8) . . .
1445.88 . 0.0138(8) . . .
1447.24 . 0.0133(7) . . .
1448.59 . 0.0136(8) . . .
1449.95 . 0.0140(8) . . .
1451.31 . 0.0140(8) . . .
1452.67 . 0.0135(7) . . .
1454.04 . 0.0129(8) . . .
1455.40 . 0.0145(8) . . .
1456.77 . 0.0140(7) . . .
1458.13 . 0.0132(7) . . .
1459.50 . 0.0138(7) . . .
1460.87 . 0.0132(7) . . .
1462.24 . 0.0138(8) . . .
1463.61 . 0.0122(7) . . .
1464.99 . 0.0125(7) . . .
1466.36 . 0.0136(7) . . .
1467.74 . 0.0139(7) . . .
1469.12 . 0.0145(7) . . .
1470.49 . 0.0152(7) . . .
1471.87 . 0.0142(7) . . .
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1592.51 . 0.0153(7) . . .
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1618.10 . 0.0152(7) . . .
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1633.35 . 0.0144(7) . . .
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1700.56 . 0.0145(7) . . .
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1734.38 . 0.0149(7) . . .
1736.01 . 0.0142(7) . . .
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1800.68 . 0.0144(6) . . .
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1829.62 . 0.0142(6) . . .
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1930.08 . 0.0151(6) . . .
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1933.70 . 0.0157(6) . . .
1935.52 . 0.0148(6) . . .
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1939.15 . 0.0152(6) . . .
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1944.61 . 0.0145(6) . . .
1946.44 . 0.0143(6) . . .
1948.26 . 0.0144(6) . . .
1950.09 . 0.0142(6) . . .
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1953.75 . 0.0153(6) . . .
1955.59 . 0.0158(6) . . .
1957.42 . 0.0162(6) . . .
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1961.10 . 0.0154(6) . . .
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1964.78 . 0.0156(6) . . .
1966.62 . 0.0151(6) . . .
1968.47 . 0.0159(6) . . .
1970.31 . 0.0153(6) . . .
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1974.01 . 0.0151(6) . . .
1975.86 . 0.0158(6) . . .
1977.72 . 0.0160(6) . . .
1979.57 . 0.0155(6) . . .
1981.43 . 0.0153(6) . . .
1983.29 . 0.0155(6) . . .
1985.15 . 0.0149(6) . . .
1987.01 . 0.0153(6) . . .
1988.88 . 0.0158(6) . . .
1990.74 . 0.0153(6) . . .
1992.61 . 0.0153(6) . . .
1994.48 . 0.0157(6) . . .
1996.35 . 0.0159(6) . . .
1998.23 . 0.0157(6) . . .
2000.10 . 0.0149(6) . . .
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2003.86 . 0.0154(6) . . .
2005.74 . 0.0158(6) . . .
2007.62 . 0.0156(6) . . .
2009.50 . 0.0152(6) . . .
2011.39 . 0.0152(6) . . .
2013.27 . 0.0151(6) . . .
2015.16 . 0.0155(6) . . .
2017.05 . 0.0165(6) . . .
2018.95 . 0.0162(6) . . .
2020.84 . 0.0157(6) . . .
2022.74 . 0.0153(6) . . .
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2100.05 . 0.0152(6) . . .
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2308.69 . 0.0156(6) . . .
2310.86 . 0.0163(6) . . .
2313.03 . 0.0162(6) . . .
2315.20 . 0.0155(6) . . .
2317.37 . 0.0158(6) . . .
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2321.72 . 0.0164(6) . . .
2323.90 . 0.0155(6) . . .
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2330.45 . 0.0155(6) . . .
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2430.90 . 0.0157(5) . . .
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2435.46 . 0.0160(5) . . .
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2463.02 . 0.0165(5) . . .
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2474.60 . 0.0164(5) . . .
2476.92 . 0.0167(5) . . .
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2481.57 . 0.0163(5) . . .
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2500.26 . 0.0169(5) . . .
2502.61 . 0.0168(5) . . .
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2530.93 . 0.0164(5) . . .
2533.30 . 0.0165(5) . . .
2535.68 . 0.0162(5) . . .
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2540.44 . 0.0155(5) . . .
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2566.78 . 0.0160(5) . . .
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2593.40 . 0.0170(5) . . .
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2600.71 . 0.0162(5) . . .
2603.15 . 0.0157(5) . . .
2605.59 . 0.0154(5) . . .
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2620.29 . 0.0163(5) . . .
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2630.14 . 0.0163(5) . . .
2632.61 . 0.0168(5) . . .
2635.08 . 0.0164(5) . . .
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2640.02 . 0.0161(5) . . .
2642.50 . 0.0166(5) . . .
2644.98 . 0.0162(5) . . .
2647.46 . 0.0166(5) . . .
2649.94 . 0.0162(5) . . .
2652.43 . 0.0156(5) . . .
2654.92 . 0.0160(5) . . .
2657.41 . 0.0164(5) . . .
2659.90 . 0.0160(5) . . .
2662.40 . 0.0156(5) . . .
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2667.40 . 0.0163(5) . . .
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2674.91 . 0.0164(5) . . .
2677.42 . 0.0157(5) . . .
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2682.45 . 0.0162(5) . . .
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2690.01 . 0.0160(5) . . .
2692.53 . 0.0161(5) . . .
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2700.12 . 0.0162(5) . . .
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2710.26 . 0.0166(5) . . .
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2715.35 . 0.0164(5) . . .
2717.90 . 0.0160(5) . . .
2720.45 . 0.0160(5) . . .
2723.00 . 0.0163(5) . . .
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2733.24 . 0.0166(5) . . .
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2740.94 . 0.0167(5) . . .
2743.51 . 0.0163(5) . . .
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2748.66 . 0.0159(5) . . .
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2756.40 . 0.0166(5) . . .
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2777.16 . 0.0165(5) . . .
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2790.21 . 0.0162(5) . . .
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2795.45 . 0.0170(5) . . .
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2800.70 . 0.0168(5) . . .
2803.33 . 0.0165(5) . . .
2805.96 . 0.0164(5) . . .
2808.59 . 0.0158(5) . . .
2811.22 . 0.0164(5) . . .
2813.86 . 0.0171(5) . . .
2816.50 . 0.0167(5) . . .
2819.15 . 0.0168(5) . . .
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2827.09 . 0.0167(5) . . .
2829.74 . 0.0163(5) . . .
2832.40 . 0.0165(5) . . .
2835.05 . 0.0168(5) . . .
2837.71 . 0.0167(5) . . .
2840.38 . 0.0170(5) . . .
2843.04 . 0.0167(5) . . .
2845.71 . 0.0163(5) . . .
2848.38 . 0.0169(5) . . .
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2856.40 . 0.0166(5) . . .
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2875.22 . 0.0170(5) . . .
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2880.61 . 0.0167(5) . . .
2883.32 . 0.0164(5) . . .
2886.02 . 0.0166(5) . . .
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2891.44 . 0.0167(5) . . .
2894.15 . 0.0165(5) . . .
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2902.31 . 0.0166(5) . . .
2905.03 . 0.0162(5) . . .
2907.76 . 0.0167(5) . . .
2910.48 . 0.0168(5) . . .
2913.21 . 0.0162(5) . . .
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2924.16 . 0.0154(5) . . .
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2929.65 . 0.0163(5) . . .
2932.40 . 0.0160(5) . . .
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2951.71 . 0.0159(5) . . .
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2962.81 . 0.0163(5) . . .
2965.59 . 0.0156(5) . . .
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2971.16 . 0.0160(5) . . .
2973.94 . 0.0163(5) . . .
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2982.32 . 0.0160(5) . . .
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2990.72 . 0.0159(5) . . .
2993.53 . 0.0161(5) . . .
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3001.96 . 0.0162(5) . . .
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3007.60 . 0.0166(5) . . .
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3021.74 . 0.0160(5) . . .
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3027.41 . 0.0158(5) . . .
3030.25 . 0.0155(5) . . .
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3035.94 . 0.0159(5) . . .
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3044.49 . 0.0155(5) . . .
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3102.13 . 0.0162(5) . . .
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3110.87 . 0.0163(5) . . .
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3208.65 . 0.0164(5) . . .
3211.66 . 0.0159(5) . . .
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3220.71 . 0.0165(5) . . .
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3235.85 . 0.0165(5) . . .
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3241.92 . 0.0172(5) . . .
3244.96 . 0.0164(5) . . .
3248.01 . 0.0165(5) . . .
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3260.22 . 0.0173(5) . . .
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3269.40 . 0.0168(5) . . .
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3275.54 . 0.0161(5) . . .
3278.61 . 0.0162(5) . . .
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3290.93 . 0.0166(5) . . .
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3300.21 . 0.0166(5) . . .
3303.30 . 0.0161(5) . . .
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3312.61 . 0.0162(5) . . .
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3331.30 . 0.0162(5) . . .
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3340.69 . 0.0162(5) . . .
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3350.10 . 0.0161(5) . . .
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3388.01 . 0.0163(5) . . .
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3403.94 . 0.0168(5) . . .
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3426.35 . 0.0161(5) . . .
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3611.1 . 0.0154(5) . . .
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3617.9 . 0.0147(5) . . .
3621.3 . 0.0151(5) . . .
3624.7 . 0.0148(5) . . .
3628.1 . 0.0158(5) . . .
3631.5 . 0.0156(5) . . .
3634.9 . 0.0157(5) . . .
3638.3 . 0.0154(5) . . .
3641.7 . 0.0155(5) . . .
3645.1 . 0.0152(5) . . .
3648.5 . 0.0150(5) . . .
3652.0 . 0.0154(5) . . .
3655.4 . 0.0154(5) . . .
3658.8 . 0.0159(5) . . .
3662.3 . 0.0158(5) . . .
3665.7 . 0.0152(5) . . .
3669.1 . 0.0151(5) . . .
3672.6 . 0.0152(5) . . .
3676.0 . 0.0145(5) . . .
3679.5 . 0.0154(5) . . .
3682.9 . 0.0152(5) . . .
3686.4 . 0.0155(5) . . .
3689.8 . 0.0154(5) . . .
3693.3 . 0.0150(5) . . .
3696.8 . 0.0154(5) . . .
3700.2 . 0.0151(5) . . .
3703.7 . 0.0151(5) . . .
3707.2 . 0.0151(5) . . .
3710.7 . 0.0150(5) . . .
3714.1 . 0.0155(5) . . .
3717.6 . 0.0158(5) . . .
3721.1 . 0.0154(5) . . .
3724.6 . 0.0153(5) . . .
3728.1 . 0.0160(5) . . .
3731.6 . 0.0157(5) . . .
3735.1 . 0.0154(5) . . .
3738.6 . 0.0152(5) . . .
3742.1 . 0.0155(5) . . .
3745.6 . 0.0153(5) . . .
3749.1 . 0.0152(5) . . .
3752.7 . 0.0157(5) . . .
3756.2 . 0.0158(5) . . .
3759.7 . 0.0153(5) . . .
3763.2 . 0.0156(5) . . .
3766.8 . 0.0148(5) . . .
3770.3 . 0.0150(5) . . .
3773.8 . 0.0153(5) . . .
3777.4 . 0.0152(5) . . .
3780.9 . 0.0156(5) . . .
3784.5 . 0.0158(5) . . .
3788.0 . 0.0160(5) . . .
3791.6 . 0.0164(5) . . .
3795.1 . 0.0162(5) . . .
3798.7 . 0.0153(5) . . .
3802.3 . 0.0153(5) . . .
3805.8 . 0.0157(5) . . .
3809.4 . 0.0157(5) . . .
3813.0 . 0.0154(5) . . .
3816.5 . 0.0158(5) . . .
3820.1 . 0.0158(5) . . .
3823.7 . 0.0156(5) . . .
3827.3 . 0.0159(5) . . .
3830.9 . 0.0163(5) . . .
3834.5 . 0.0165(5) . . .
3838.1 . 0.0162(5) . . .
3841.7 . 0.0158(5) . . .
3845.3 . 0.0155(5) . . .
3848.9 . 0.0155(5) . . .
3852.5 . 0.0161(5) . . .
3856.1 . 0.0161(5) . . .
3859.7 . 0.0158(5) . . .
3863.4 . 0.0164(5) . . .
3867.0 . 0.0161(5) . . .
3870.6 . 0.0154(5) . . .
3874.2 . 0.0155(5) . . .
3877.9 . 0.0157(5) . . .
3881.5 . 0.0160(5) . . .
3885.2 . 0.0160(5) . . .
3888.8 . 0.0155(5) . . .
3892.4 . 0.0163(5) . . .
3896.1 . 0.0161(5) . . .
3899.8 . 0.0155(5) . . .
3903.4 . 0.0159(5) . . .
3907.1 . 0.0166(5) . . .
3910.7 . 0.0165(5) . . .
3914.4 . 0.0156(5) . . .
3918.1 . 0.0158(5) . . .
3921.8 . 0.0164(5) . . .
3925.4 . 0.0163(5) . . .
3929.1 . 0.0158(5) . . .
3932.8 . 0.0163(5) . . .
3936.5 . 0.0161(5) . . .
3940.2 . 0.0163(5) . . .
3943.9 . 0.0163(5) . . .
3947.6 . 0.0163(5) . . .
3951.3 . 0.0161(5) . . .
3955.0 . 0.0159(5) . . .
3958.7 . 0.0158(5) . . .
3962.4 . 0.0155(5) . . .
3966.1 . 0.0162(5) . . .
3969.9 . 0.0161(5) . . .
3973.6 . 0.0156(5) . . .
3977.3 . 0.0161(5) . . .
3981.0 . 0.0165(5) . . .
3984.8 . 0.0165(5) . . .
3988.5 . 0.0159(5) . . .
3992.3 . 0.0158(5) . . .
3996.0 . 0.0159(5) . . .
3999.8 . 0.0165(5) . . .
4003.5 . 0.0162(5) . . .
4007.3 . 0.0162(5) . . .
4011.0 . 0.0158(5) . . .
4014.8 . 0.0159(5) . . .
4018.6 . 0.0163(5) . . .
4022.3 . 0.0160(5) . . .
4026.1 . 0.0158(5) . . .
4029.9 . 0.0161(5) . . .
4033.7 . 0.0159(5) . . .
4037.4 . 0.0159(5) . . .
4041.2 . 0.0160(5) . . .
4045.0 . 0.0165(5) . . .
4048.8 . 0.0163(5) . . .
4052.6 . 0.0164(5) . . .
4056.4 . 0.0161(5) . . .
4060.2 . 0.0163(5) . . .
4064.0 . 0.0160(5) . . .
4067.9 . 0.0157(5) . . .
4071.7 . 0.0160(5) . . .
4075.5 . 0.0161(5) . . .
4079.3 . 0.0156(5) . . .
4083.1 . 0.0162(5) . . .
4087.0 . 0.0162(5) . . .
4090.8 . 0.0163(5) . . .
4094.6 . 0.0157(5) . . .
4098.5 . 0.0154(5) . . .
4102.3 . 0.0156(5) . . .
4106.2 . 0.0159(5) . . .
4110.0 . 0.0161(5) . . .
4113.9 . 0.0157(5) . . .
4117.7 . 0.0158(5) . . .
4121.6 . 0.0150(5) . . .
4125.5 . 0.0150(5) . . .
4129.3 . 0.0154(5) . . .
4133.2 . 0.0155(5) . . .
4137.1 . 0.0159(5) . . .
4141.0 . 0.0158(5) . . .
4144.9 . 0.0155(5) . . .
4148.8 . 0.0147(5) . . .
4152.6 . 0.0156(5) . . .
4156.5 . 0.0157(5) . . .
4160.4 . 0.0157(5) . . .
4164.3 . 0.0165(5) . . .
4168.3 . 0.0157(5) . . .
4172.2 . 0.0150(5) . . .
4176.1 . 0.0153(5) . . .
4180.0 . 0.0154(5) . . .
4183.9 . 0.0153(5) . . .
4187.8 . 0.0153(5) . . .
4191.8 . 0.0148(5) . . .
4195.7 . 0.0145(5) . . .
4199.6 . 0.0153(5) . . .
4203.6 . 0.0150(5) . . .
4207.5 . 0.0152(5) . . .
4211.5 . 0.0147(5) . . .
4215.4 . 0.0152(5) . . .
4219.4 . 0.0155(5) . . .
4223.3 . 0.0153(5) . . .
4227.3 . 0.0149(5) . . .
4231.3 . 0.0153(5) . . .
4235.2 . 0.0149(5) . . .
4239.2 . 0.0151(5) . . .
4243.2 . 0.0153(5) . . .
4247.2 . 0.0157(5) . . .
4251.2 . 0.0155(5) . . .
4255.1 . 0.0156(5) . . .
4259.1 . 0.0156(5) . . .
4263.1 . 0.0150(5) . . .
4267.1 . 0.0155(5) . . .
4271.1 . 0.0158(5) . . .
4275.1 . 0.0154(5) . . .
4279.2 . 0.0149(5) . . .
4283.2 . 0.0148(5) . . .
4287.2 . 0.0149(5) . . .
4291.2 . 0.0149(5) . . .
4295.2 . 0.0154(5) . . .
4299.3 . 0.0148(5) . . .
4303.3 . 0.0154(5) . . .
4307.3 . 0.0153(5) . . .
4311.4 . 0.0151(5) . . .
4315.4 . 0.0155(5) . . .
4319.5 . 0.0150(5) . . .
4323.5 . 0.0150(5) . . .
4327.6 . 0.0155(5) . . .
4331.6 . 0.0155(5) . . .
4335.7 . 0.0161(5) . . .
4339.8 . 0.0162(5) . . .
4343.9 . 0.0165(5) . . .
4347.9 . 0.0154(5) . . .
4352.0 . 0.0152(5) . . .
4356.1 . 0.0150(5) . . .
4360.2 . 0.0154(5) . . .
4364.3 . 0.0150(5) . . .
4368.4 . 0.0155(5) . . .
4372.5 . 0.0145(5) . . .
4376.6 . 0.0143(5) . . .
4380.7 . 0.0145(5) . . .
4384.8 . 0.0151(5) . . .
4388.9 . 0.0149(5) . . .
4393.0 . 0.0152(5) . . .
4397.1 . 0.0145(5) . . .
4401.3 . 0.0153(5) . . .
4405.4 . 0.0155(5) . . .
4409.5 . 0.0158(5) . . .
4413.7 . 0.0156(5) . . .
4417.8 . 0.0154(5) . . .
4421.9 . 0.0163(5) . . .
4426.1 . 0.0171(5) . . .
4430.2 . 0.0162(5) . . .
4434.4 . 0.0157(5) . . .
4438.6 . 0.0156(5) . . .
4442.7 . 0.0149(5) . . .
4446.9 . 0.0153(5) . . .
4451.1 . 0.0152(5) . . .
4455.2 . 0.0159(5) . . .
4459.4 . 0.0154(5) . . .
4463.6 . 0.0145(5) . . .
4467.8 . 0.0155(5) . . .
4472.0 . 0.0161(5) . . .
4476.2 . 0.0156(5) . . .
4480.4 . 0.0157(5) . . .
4484.6 . 0.0161(5) . . .
4488.8 . 0.0153(5) . . .
4493.0 . 0.0154(5) . . .
4497.2 . 0.0155(5) . . .
4501.4 . 0.0154(5) . . .
4505.7 . 0.0146(5) . . .
4509.9 . 0.0150(5) . . .
4514.1 . 0.0156(5) . . .
4518.4 . 0.0166(5) . . .
4522.6 0.50032 0.0154(5) 4472507. 0.01507 0.01512
4526.8 0.50079 0.0147(5) 4491387. 0.01508 0.01513
4531.1 0.50126 0.0142(5) 4497511. 0.01510 0.01515
4535.3 0.50173 0.0152(5) 4496661. 0.01511 0.01517
4539.6 0.50220 0.0148(5) 4510415. 0.01512 0.01520
4543.9 0.50267 0.0144(5) 4493665. 0.01513 0.01523
4548.1 0.50314 0.0148(5) 4505227. 0.01514 0.01527
4552.4 0.50362 0.0145(5) 4503935. 0.01515 0.01533
4556.7 0.50409 0.0152(5) 4494204. 0.01517 0.01540
4560.9 0.50456 0.0159(5) 4498059. 0.01518 0.01549
4565.2 0.50503 0.0159(5) 4457665. 0.01519 0.01561
4569.5 0.50551 0.0155(5) 4467907. 0.01520 0.01574
4573.8 0.50598 0.0161(5) 4445854. 0.01521 0.01587
4578.1 0.50646 0.0156(5) 4432991. 0.01522 0.01597
4582.4 0.50693 0.0160(5) 4425794. 0.01523 0.01606
4586.7 0.50741 0.0157(5) 4403941. 0.01525 0.01618
4591.0 0.50788 0.0168(5) 4401167. 0.01526 0.01630
4595.3 0.50836 0.0167(5) 4413207. 0.01527 0.01635
4599.6 0.50884 0.0166(5) 4381208. 0.01528 0.01626
4603.9 0.50932 0.0166(5) 4377538. 0.01529 0.01608
4608.2 0.50979 0.0166(5) 4367589. 0.01530 0.01591
4612.5 0.51027 0.0159(5) 4371897. 0.01531 0.01579
4616.9 0.51075 0.0163(5) 4369697. 0.01532 0.01570
4621.2 0.51123 0.0162(5) 4381167. 0.01533 0.01565
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4629.9 0.51219 0.0156(5) 4382099. 0.01536 0.01565
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4656.0 0.51508 0.0181(5) 4357200. 0.01542 0.01652
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4669.1 0.51653 0.0171(5) 4401249. 0.01545 0.01638
4673.5 0.51701 0.0171(5) 4425749. 0.01546 0.01617
4677.9 0.51750 0.0162(5) 4432209. 0.01547 0.01600
4682.3 0.51798 0.0156(5) 4455502. 0.01548 0.01588
4686.7 0.51847 0.0160(5) 4466355. 0.01549 0.01580
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4695.5 0.51944 0.0155(5) 4461195. 0.01551 0.01571
4699.9 0.51993 0.0152(5) 4461627. 0.01552 0.01569
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4708.7 0.52091 0.0157(5) 4433269. 0.01554 0.01568
4713.1 0.52140 0.0157(5) 4461706. 0.01555 0.01568
4717.5 0.52189 0.0160(5) 4419564. 0.01556 0.01570
4722.0 0.52237 0.0154(5) 4436184. 0.01557 0.01573
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4730.8 0.52336 0.0155(5) 4432886. 0.01559 0.01583
4735.3 0.52385 0.0158(5) 4375159. 0.01560 0.01591
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4748.6 0.52532 0.0161(5) 4382064. 0.01563 0.01632
4753.1 0.52581 0.0164(5) 4374456. 0.01564 0.01648
4757.5 0.52631 0.0164(5) 4351636. 0.01565 0.01660
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4802.4 0.53127 0.0170(5) 4386822. 0.01574 0.01614
4806.9 0.53176 0.0168(5) 4395535. 0.01575 0.01606
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4838.5 0.53527 0.0168(5) 4381651. 0.01581 0.01622
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4852.2 0.53677 0.0169(5) 4367761. 0.01584 0.01647
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4884.1 0.54031 0.0165(5) 4367122. 0.01590 0.01602
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4916.3 0.54387 0.0163(5) 4357195. 0.01595 0.01601
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4934.8 0.54591 0.0157(5) 4373797. 0.01599 0.01607
4939.4 0.54642 0.0161(5) 4385835. 0.01599 0.01610
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4948.7 0.54745 0.0166(5) 4374413. 0.01601 0.01618
4953.3 0.54796 0.0167(5) 4378024. 0.01602 0.01625
4957.9 0.54848 0.0166(5) 4379942. 0.01603 0.01637
4962.6 0.54899 0.0165(5) 4375495. 0.01603 0.01653
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4985.9 0.55157 0.0177(5) 4316984. 0.01607 0.01738
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4995.3 0.55261 0.0176(5) 4360852. 0.01609 0.01690
5000.0 0.55313 0.0175(5) 4343825. 0.01609 0.01670
5004.7 0.55364 0.0180(5) 4341791. 0.01610 0.01655
5009.4 0.55416 0.0178(5) 4347384. 0.01611 0.01645
5014.1 0.55468 0.0175(5) 4329523. 0.01612 0.01639
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5023.5 0.55573 0.0174(5) 4333507. 0.01613 0.01633
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5032.9 0.55677 0.0171(5) 4312799. 0.01614 0.01634
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5042.3 0.55781 0.0172(5) 4283061. 0.01616 0.01645
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5089.9 0.56307 0.0171(5) 4253012. 0.01623 0.01654
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5113.8 0.56572 0.0165(5) 4214820. 0.01626 0.01640
5118.6 0.56625 0.0172(5) 4222251. 0.01627 0.01640
5123.4 0.56678 0.0179(5) 4215706. 0.01627 0.01640
5128.2 0.56731 0.0173(5) 4223280. 0.01628 0.01641
5133.0 0.56784 0.0165(5) 4222144. 0.01629 0.01643
5137.8 0.56837 0.0168(5) 4244250. 0.01629 0.01645
5142.6 0.56891 0.0171(5) 4233056. 0.01630 0.01649
5147.5 0.56944 0.0170(5) 4235751. 0.01631 0.01653
5152.3 0.56998 0.0170(5) 4219689. 0.01631 0.01660
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7864.8 0.87003 0.0193(5) 3336373. 0.01900 0.01989
7872.1 0.87085 0.0180(5) 3332770. 0.01901 0.02018
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7886.9 0.87248 0.0201(5) 3307027. 0.01904 0.02136
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7916.5 0.87576 0.0260(6) 3188970. 0.01909 0.02641
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7938.9 0.87823 0.0230(6) 3244979. 0.01913 0.02442
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7961.2 0.88070 0.0218(5) 3309611. 0.01917 0.02198
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8021.2 0.88734 0.0524(6) 2808635. 0.01928 0.04545
8028.7 0.88817 0.0558(6) 2777111. 0.01929 0.05087
8036.2 0.88900 0.0551(6) 2783896. 0.01930 0.05196
8043.8 0.88984 0.0492(6) 2857733. 0.01932 0.04751
8051.3 0.89067 0.0432(6) 2951844. 0.01933 0.04036
8058.9 0.89151 0.0364(6) 3050192. 0.01934 0.03370
8066.4 0.89234 0.0315(6) 3143313. 0.01936 0.02884
8074.0 0.89318 0.0282(6) 3192989. 0.01937 0.02572
8081.6 0.89402 0.0257(6) 3247560. 0.01939 0.02383
8089.2 0.89486 0.0253(6) 3249022. 0.01940 0.02268
8096.8 0.89570 0.0239(6) 3285721. 0.01941 0.02195
8104.3 0.89654 0.0234(6) 3289381. 0.01943 0.02145
8112.0 0.89738 0.0241(6) 3298363. 0.01944 0.02111
8119.6 0.89822 0.0234(5) 3306017. 0.01946 0.02085
8127.2 0.89906 0.0241(6) 3294072. 0.01947 0.02067
8134.8 0.89991 0.0230(6) 3302313. 0.01949 0.02052
8142.4 0.90075 0.0248(6) 3298101. 0.01950 0.02041
8150.1 0.90160 0.0242(5) 3314141. 0.01952 0.02033
8157.7 0.90244 0.0234(6) 3299396. 0.01953 0.02026
8165.4 0.90329 0.0241(5) 3315626. 0.01954 0.02021
8173.0 0.90414 0.0250(5) 3312206. 0.01956 0.02018
8180.7 0.90498 0.0242(6) 3305069. 0.01957 0.02015
8188.4 0.90583 0.0240(6) 3296817. 0.01959 0.02013
8196.1 0.90668 0.0247(6) 3304723. 0.01960 0.02012
8203.8 0.90753 0.0236(5) 3313059. 0.01962 0.02011
8211.5 0.90839 0.0235(5) 3331891. 0.01963 0.02011
8219.2 0.90924 0.0241(5) 3331305. 0.01965 0.02011
8226.9 0.91009 0.0237(5) 3330060. 0.01966 0.02012
8234.6 0.91095 0.0239(5) 3337541. 0.01968 0.02013
8242.3 0.91180 0.0229(5) 3357102. 0.01969 0.02015
8250.0 0.91266 0.0229(5) 3351785. 0.01971 0.02017
8257.8 0.91351 0.0231(5) 3345040. 0.01972 0.02020
8265.5 0.91437 0.0220(5) 3377651. 0.01974 0.02024
8273.3 0.91523 0.0216(5) 3390849. 0.01976 0.02028
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8288.8 0.91695 0.0210(5) 3389381. 0.01979 0.02039
8296.6 0.91781 0.0218(5) 3396472. 0.01980 0.02046
8304.4 0.91867 0.0210(5) 3405729. 0.01982 0.02055
8312.2 0.91953 0.0210(5) 3390983. 0.01983 0.02065
8320.0 0.92039 0.0210(5) 3402075. 0.01985 0.02080
8327.8 0.92125 0.0203(5) 3401525. 0.01986 0.02101
8335.6 0.92212 0.0215(5) 3412542. 0.01988 0.02132
8343.4 0.92298 0.0216(5) 3399689. 0.01990 0.02184
8351.2 0.92385 0.0229(5) 3396397. 0.01991 0.02271
8359.1 0.92472 0.0229(5) 3370894. 0.01993 0.02415
8366.9 0.92559 0.0267(5) 3316114. 0.01994 0.02642
8374.8 0.92645 0.0308(6) 3237402. 0.01996 0.02964
8382.6 0.92732 0.0356(6) 3145587. 0.01998 0.03367
8390.5 0.92819 0.0393(6) 3082652. 0.01999 0.03794
8398.4 0.92906 0.0410(6) 3058308. 0.02001 0.04104
8406.2 0.92994 0.0397(6) 3087068. 0.02003 0.04098
8414.1 0.93081 0.0359(6) 3149327. 0.02004 0.03760
8422.0 0.93168 0.0313(6) 3210877. 0.02006 0.03292
8429.9 0.93256 0.0276(6) 3277579. 0.02007 0.02873
8437.8 0.93343 0.0243(5) 3332456. 0.02009 0.02577
8445.8 0.93431 0.0228(5) 3379807. 0.02011 0.02389
8453.7 0.93518 0.0218(5) 3417650. 0.02012 0.02276
8461.6 0.93606 0.0203(5) 3430279. 0.02014 0.02208
8469.5 0.93694 0.0196(5) 3417986. 0.02016 0.02165
8477.5 0.93782 0.0210(5) 3415333. 0.02017 0.02136
8485.5 0.93870 0.0196(5) 3432233. 0.02019 0.02116
8493.4 0.93958 0.0198(5) 3454027. 0.02021 0.02101
8501.4 0.94046 0.0187(5) 3445185. 0.02023 0.02090
8509.4 0.94134 0.0190(5) 3430045. 0.02024 0.02082
8517.3 0.94223 0.0196(5) 3446481. 0.02026 0.02076
8525.3 0.94311 0.0190(5) 3438623. 0.02028 0.02071
8533.3 0.94399 0.0202(5) 3461576. 0.02029 0.02068
8541.3 0.94488 0.0197(5) 3452399. 0.02031 0.02065
8549.4 0.94577 0.0194(5) 3438668. 0.02033 0.02063
8557.4 0.94665 0.0195(5) 3453121. 0.02035 0.02062
8565.4 0.94754 0.0185(5) 3445690. 0.02036 0.02061
8573.4 0.94843 0.0195(5) 3443568. 0.02038 0.02060
8581.5 0.94932 0.0194(5) 3435523. 0.02040 0.02060
8589.5 0.95021 0.0203(5) 3453222. 0.02042 0.02060
8597.6 0.95110 0.0206(5) 3440131. 0.02043 0.02060
8605.7 0.95200 0.0216(5) 3441398. 0.02045 0.02061
8613.7 0.95289 0.0203(5) 3444382. 0.02047 0.02061
8621.8 0.95378 0.0201(5) 3438620. 0.02049 0.02062
8629.9 0.95468 0.0218(5) 3439356. 0.02050 0.02063
8638.0 0.95557 0.0204(5) 3469063. 0.02052 0.02064
8646.1 0.95647 0.0195(5) 3462475. 0.02054 0.02065
8654.2 0.95737 0.0213(5) 3439998. 0.02056 0.02066
8662.3 0.95827 0.0206(5) 3447844. 0.02058 0.02067
8670.5 0.95917 0.0202(5) 3458201. 0.02059 0.02068
8678.6 0.96007 0.0214(5) 3454760. 0.02061 0.02070
8686.7 0.96097 0.0214(5) 3472468. 0.02063 0.02071
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14700.9 1.62637 0.0317(6) 2563966. 0.03043 0.03178
14714.7 1.62790 0.0307(6) 2557944. 0.03047 0.03173
14728.5 1.62942 0.0330(6) 2533637. 0.03052 0.03169
14742.3 1.63095 0.0329(6) 2493790. 0.03056 0.03166
14756.1 1.63248 0.0331(6) 2501123. 0.03061 0.03163
14770.0 1.63402 0.0319(6) 2465204. 0.03065 0.03161
14783.8 1.63555 0.0319(6) 2460068. 0.03070 0.03160
14797.7 1.63708 0.0305(6) 2414403. 0.03075 0.03160
14811.6 1.63862 0.0323(6) 2400168. 0.03080 0.03160
14825.5 1.64016 0.0320(6) 2374833. 0.03085 0.03160
14839.4 1.64170 0.0319(7) 2363354. 0.03089 0.03161
14853.3 1.64324 0.0328(7) 2338900. 0.03095 0.03162
14867.2 1.64478 0.0333(7) 2322160. 0.03100 0.03164
14881.2 1.64632 0.0329(7) 2288923. 0.03105 0.03166
14895.1 1.64787 0.0330(7) 2285016. 0.03110 0.03168
14909.1 1.64942 0.0322(7) 2249907. 0.03116 0.03171
14923.1 1.65096 0.0323(7) 2248590. 0.03121 0.03174
14937.1 1.65251 0.0317(7) 2213085. 0.03127 0.03177
14951.1 1.65406 0.0330(7) 2220047. 0.03133 0.03181
14965.1 1.65562 0.0336(7) 2174237. 0.03138 0.03184
14979.2 1.65717 0.0344(7) 2172485. 0.03144 0.03188
14993.2 1.65872 0.0332(7) 2138434. 0.03150 0.03192
15007.3 1.66028 0.0332(7) 2143977. 0.03156 0.03197
15021.4 1.66184 0.0336(7) 2102020. 0.03162 0.03201
15035.5 1.66340 0.0338(7) 2100755. 0.03169 0.03206
15049.6 1.66496 0.0333(7) 2066451. 0.03175 0.03211
15063.7 1.66652 0.0322(7) 2061887. 0.03182 0.03216
15077.8 1.66809 0.0349(7) 2040938. 0.03188 0.03221
15092.0 1.66965 0.0320(7) 2040780. 0.03195 0.03227
15106.2 1.67122 0.0334(7) 2006631. 0.03202 0.03232
15120.3 1.67279 0.0330(7) 1978597. 0.03208 0.03238
15134.5 1.67436 0.0337(7) 1965836. 0.03215 0.03244
15148.7 1.67593 0.0349(7) 1934603. 0.03223 0.03250
15162.9 1.67750 0.0340(7) 1919987. 0.03230 0.03230
15177.1 1.67907 0.0349(7) 1894741. 0.03237 0.03237
15191.4 1.68065 0.0351(7) 1884443. 0.03245 0.03245
15205.6 1.68223 0.0338(7) 1859526. 0.03252 0.03252
15219.9 1.68381 0.0343(7) 1848183. 0.03260 0.03260
15234.2 1.68539 0.0349(7) 1816614. 0.03268 0.03268
15248.5 1.68697 0.0342(7) 1808211. 0.03276 0.03276
15262.8 1.68855 0.0341(8) 1774937. 0.03284 0.03284
15277.1 1.69013 0.0343(8) 1738844. 0.03292 0.03292
15291.4 1.69172 0.0340(8) 1741912. 0.03300 0.03300
15305.8 1.69331 0.0348(8) 1721056. 0.03309 0.03309
15320.1 1.69490 0.0354(8) 1711955. 0.03317 0.03317
15334.5 1.69649 0.0346(8) 1682598. 0.03326 0.03326
15348.9 1.69808 0.0350(8) 1670638. 0.03335 0.03335
15363.3 1.69967 0.0336(8) 1652902. 0.03344 0.03344
15377.7 1.70127 0.0356(8) 1628056. 0.03353 0.03353
15392.2 1.70287 0.0358(8) 1621097. 0.03362 0.03362
15406.6 1.70446 0.0345(8) 1599922. 0.03371 0.03371
15421.1 1.70606 0.0359(8) 1589518. 0.03381 0.03381
15435.5 1.70766 0.0360(8) 1567737. 0.03391 0.03391
15450.0 1.70927 0.0344(8) 1547536. 0.03400 0.03400
15464.5 1.71087 0.0354(8) 1536761. 0.03410 0.03410
15479.0 1.71248 0.0355(8) 1507391. 0.03420 0.03420
15493.5 1.71408 0.0353(8) 1497211. 0.03431 0.03431
15508.1 1.71569 0.0369(8) 1478443. 0.03441 0.03441
15522.6 1.71730 0.0374(8) 1444742. 0.03452 0.03452
15537.2 1.71891 0.0350(8) 1443127. 0.03462 0.03462
15551.8 1.72053 0.0349(8) 1418916. 0.03473 0.03473
15566.4 1.72214 0.0347(8) 1395574. 0.03484 0.03484
15581.0 1.72376 0.0353(9) 1379239. 0.03495 0.03495
15595.6 1.72537 0.0362(9) 1341633. 0.03507 0.03507
15610.2 1.72699 0.0357(9) 1344441. 0.03518 0.03518
15624.9 1.72861 0.0345(9) 1312134. 0.03530 0.03530
15639.5 1.73024 0.0372(9) 1297987. 0.03542 0.03542
15654.2 1.73186 0.0361(9) 1284385. 0.03554 0.03554
15668.9 1.73349 0.0373(9) 1248279. 0.03566 0.03566
15683.6 1.73511 0.0380(9) 1254872. 0.03578 0.03578
15698.3 1.73674 0.0357(9) 1232937. 0.03591 0.03591
15713.0 1.73837 0.0362(9) 1211969. 0.03604 0.03604
15727.8 1.74000 0.0370(9) 1201394. 0.03617 0.03617
15742.5 1.74163 0.0344(9) 1183119. 0.03630 0.03630
15757.3 1.74327 0.0355(9) 1168330. 0.03643 0.03643
15772.1 1.74490 0.0340(9) 1167805. 0.03656 0.03656
15786.9 1.74654 0.0342(9) 1144720. 0.03670 0.03759
15801.7 1.74818 0.0343(9) 1139046. 0.03684 0.03775
15816.5 . 0.0362(9) . . .
15831.4 . 0.0360(10) . . .
15846.2 . 0.0340(10) . . .
15861.1 . 0.0338(10) . . .
15876.0 . 0.0357(10) . . .
15890.8 . 0.0345(10) . . .
15905.8 . 0.0355(10) . . .
15920.7 . 0.0363(10) . . .
15935.6 . 0.0342(10) . . .
15950.6 . 0.0359(10) . . .
15965.5 . 0.0356(10) . . .
15980.5 . 0.0336(10) . . .
15995.5 . 0.0345(11) . . .
16010.5 . 0.0339(11) . . .
16025.5 . 0.0331(11) . . .
16040.6 . 0.0363(11) . . .
16055.6 . 0.0336(12) . . .
16070.7 . 0.0354(12) . . .
16085.8 . 0.0356(13) . . .
16100.9 . 0.0343(13) . . .
16116.0 . 0.0360(14) . . .
16131.1 . 0.0355(15) . . .
16146.2 . 0.0336(16) . . .
16161.4 . 0.0357(17) . . .
16176.5 . 0.0352(18) . . .
16191.7 . 0.0289(18) . . .
16206.9 . 0.0298(19) . . .
16222.1 . 0.0346(19) . . .
16237.3 . 0.0290(20) . . .
16252.6 . 0.0291(20) . . .
16267.8 . 0.0294(20) . . .
16283.1 . 0.0335(20) . . .
16298.4 . 0.0304(20) . . .
16313.6 . 0.0366(20) . . .
16329.0 . 0.0341(19) . . .
16344.3 . 0.0321(19) . . .
16359.6 . 0.0339(18) . . .
16375.0 . 0.0325(17) . . .
16390.3 . 0.0306(17) . . .
16405.7 . 0.0334(16) . . .
16421.1 . 0.0346(15) . . .
16436.5 . 0.0327(15) . . .
16451.9 . 0.0332(15) . . .
16467.4 . 0.0349(15) . . .
16482.8 . 0.0316(14) . . .
16498.3 . 0.0347(14) . . .
16513.7 . 0.0396(15) . . .
16529.2 . 0.0374(15) . . .
16544.8 . 0.0384(15) . . .
16560.3 . 0.0392(15) . . .
16575.8 . 0.0370(15) . . .
16591.4 . 0.0431(15) . . .
16606.9 . 0.0449(16) . . .
16622.5 . 0.0480(16) . . .
16638.1 . 0.0519(16) . . .
16653.7 . 0.0669(17) . . .
16669.3 . 0.0872(18) . . .
16685.0 . 0.1117(18) . . .
16700.6 . 0.1553(20) . . .
16716.3 . 0.2105(21) . . .
16732.0 . 0.2641(23) . . .
16747.7 . 0.3385(24) . . .
16763.4 . 0.4155(26) . . .
16779.1 . 0.4550(27) . . .
16794.9 . 0.4748(28) . . .
16810.6 . 0.4911(29) . . .
16826.4 . 0.4731(29) . . .
16842.2 . 0.3848(28) . . .
16858.0 . 0.3320(27) . . .
16873.8 . 0.2805(27) . . .
16889.6 . 0.2058(25) . . .
16905.5 . 0.1656(24) . . .
16921.4 . 0.1370(24) . . .
16937.2 . 0.1105(25) . . .
16953.1 . 0.0847(24) . . .
16969.0 . 0.0725(24) . . .
16984.9 . 0.0664(25) . . .
17000.9 . 0.0564(24) . . .
17016.8 . 0.0501(25) . . .
17032.8 . 0.0509(26) . . .
17048.8 . 0.0508(26) . . .
17064.8 . 0.0441(26) . . .
17080.8 . 0.0451(28) . . .
17096.8 . 0.0507(29) . . .
17112.9 . 0.0383(28) . . .
17128.9 . 0.0428(30) . . .
17145.0 . 0.0446(32) . . .
17161.1 . 0.0417(33) . . .
17177.2 . 0.0411(32) . . .
17193.3 . 0.0488(35) . . .
17209.4 . 0.049(4) . . .
17225.6 . 0.0377(35) . . .
17241.7 . 0.041(4) . . .
17257.9 . 0.050(4) . . .
17274.1 . 0.048(5) . . .
17290.3 . 0.042(4) . . .
17306.5 . 0.041(5) . . .
17322.8 . 0.058(6) . . .
17339.0 . 0.046(5) . . .
17355.3 . 0.042(6) . . .
17371.6 . 0.067(7) . . .
17387.9 . 0.051(9) . . .
17404.2 . 0.033(8) . . .
17420.5 . 0.045(10) . . .
17436.9 . 0.049(14) . . .
17453.2 . 0.068(21) . . .
17469.6 . 0.012(15) . . .
17486.0 . 0.04(4) . . .
17502.4 . 0(8100) . . .
17518.8 . 0.00000000(20) . . .
17535.2 . 0.00(6) . . .
17551.7 . 0.00(6) . . .
17568.2 . 0.00(6) . . .
17584.6 . 0.00(6) . . .
17601.1 . 0.00(6) . . .
17617.7 . 0.00(6) . . .
17634.2 . 0.00(6) . . .
17650.7 . 0.00(6) . . .
17667.3 . 0.00(6) . . .
17683.9 . 0.00(6) . . .
17700.5 . 0.00(6) . . .
17717.1 . 0.00(6) . . .
17733.7 . 0.00(6) . . .
17750.3 . 0.00(6) . . .
17767.0 . 0.00(6) . . .
17783.7 . 0.00(6) . . .
17800.3 . 0.00(6) . . .
17817.0 . 0.00(6) . . .
17833.8 . 0.00(6) . . .
17850.5 . 0.00(6) . . .
17867.2 . 0.00(6) . . .
17884.0 . 0.00(6) . . .
17900.8 . 0.00(6) . . .
17917.6 . 0.00(6) . . .
17934.4 . 0.00(6) . . .
17951.2 . 0.00(6) . . .
17968.1 . 0.00(6) . . .
17984.9 . 0.00(6) . . .
18001.8 . 0.00(6) . . .
18018.7 . 0.00(6) . . .
18035.6 . 0.00(6) . . .
18052.5 . 0.00(6) . . .
18069.4 . 0.00(6) . . .
18086.4 . 0.00(6) . . .
18103.4 . 0.00(6) . . .
18120.4 . 0.00(6) . . .
18137.4 . 0.00(6) . . .
18154.4 . 0.00(6) . . .
18171.4 . 0.00(6) . . .
18188.5 . 0.00(6) . . .
18205.5 . 0.00(6) . . .
18222.6 . 0.00(6) . . .
18239.7 . 0.00(6) . . .
18256.8 . 0.00(6) . . .
18273.9 . 0.00(6) . . .
18291.1 . 0.00(6) . . .
18308.3 . 0.00(6) . . .
18325.4 . 0.00(6) . . .
18342.6 . 0.00(6) . . .
18359.8 . 0.00(6) . . .
18377.1 . 0.00(6) . . .
18394.3 . 0.00(6) . . .
18411.6 . 0.00(6) . . .
18428.8 . 0.00(6) . . .
18446.1 . 0.00(6) . . .
18463.4 . 0.00(6) . . .
18480.8 . 0.00(6) . . .
18498.1 . 0.00(6) . . .
18515.4 . 0.00(6) . . .
18532.8 . 0.00(6) . . .
18550.2 . 0.00(6) . . .
18567.6 . 0.00(6) . . .
18585.0 . 0.00(6) . . .
18602.5 . 0.00(6) . . .
18619.9 . 0.00(6) . . .
18637.4 . 0.00(6) . . .
18654.9 . 0.00(6) . . .
18672.4 . 0.00(6) . . .
18689.9 . 0.00(6) . . .
18707.4 . 0.00(6) . . .
18725.0 . 0.00(6) . . .
18742.6 . 0.00(6) . . .
18760.1 . 0.00(6) . . .
18777.7 . 0.00(6) . . .
18795.4 . 0.00(6) . . .
18813.0 . 0.00(6) . . .
18830.7 . 0.00(6) . . .
18848.3 . 0.00(6) . . .
18866.0 . 0.00(6) . . .
18883.7 . 0.00(6) . . .
18901.4 . 0.00(6) . . .
18919.2 . 0.00000(5) . . .
_pd_meas_number_of_points        2999
_pd_proc_number_of_points        2999

_reflns_number_total             49
_reflns_limit_h_min              1
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              7
_reflns_limit_l_min              0
_reflns_limit_l_max              6
_reflns_d_resolution_high        0.506
_reflns_d_resolution_low         1.585

# start Validation Reply Form
_vrf_PLAT044_HO3TAO7_FM-3M_ABS_publ 
;
PROBLEM: Calculated and Reported Density Dx  Differ by ..     8.9960 Check 
RESPONSE: Uncertainty
;
_vrf_PLAT197_HO3TAO7_FM-3M_ABS_publ 
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add   
RESPONSE: Temperature was 300K
;
_vrf_PLAT198_HO3TAO7_FM-3M_ABS_publ 
;
PROBLEM: Missing _diffrn_ambient_temperature   Datum ....     Please Add   
RESPONSE: Temperature was 300K
;
_vrf_SHFSU01_HO3TAO7_FM-3M_ABS_publ 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.05
RESPONSE: Positions are fixed to the Fm-3m symmetry
;
_vrf_PLAT080_HO3TAO7_FM-3M_ABS_publ 
;
PROBLEM: Maximum Shift/Error ............................       0.07 Why ? 
RESPONSE: Positions are fixed to the Fm-3m symmetry
;
_vrf_PLAT125_HO3TAO7_FM-3M_ABS_publ 
;
PROBLEM: No '_symmetry_space_group_name_Hall' Given .....     Please Do !  
RESPONSE:  	-F 4 2 3
;
# end Validation Reply Form

#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TM3TAO7_FM-3M_PRISTI_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2251488'
loop_
_audit_author_name
_audit_author_address
'Igor Gussev'
;University of Tennessee, Knoxville
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_pd_block_id                     
2023-02-22T10:30|TM3TAO7_FM-3M_PRISTI_phase1|Igor||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-02-22T10:30|TM3TAO7_FM-3M_PRISTI_H_04|Igor|NOMAD
2023-02-22T10:30|TM3TAO7_FM-3M_PRISTI_H_05|Igor|NOMAD

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   Fm-3m
_cell_length_a                   5.21362(5)
_cell_length_b                   5.21362
_cell_length_c                   5.21362
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     141.716(4)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x,+y,-z
5 -z,+x,+y
6 +y,-z,+x
7 -z,+x,-y
8 -y,-z,+x
9 +y,-z,-x
10 -x,+y,-z
11 -z,-x,+y
12 +x,-y,-z
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y,+x,-z
17 -z,+y,+x
18 +x,-z,+y
19 -z,+y,-x
20 -x,-z,+y
21 +x,-z,-y
22 -y,+x,-z
23 -z,-y,+x
24 +y,-x,-z
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x,-y,+z
-5 +z,-x,-y
-6 -y,+z,-x
-7 +z,-x,+y
-8 +y,+z,-x
-9 -y,+z,+x
-10 +x,-y,+z
-11 +z,+x,-y
-12 -x,+y,+z
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y,-x,+z
-17 +z,-y,-x
-18 -x,+z,-y
-19 +z,-y,+x
-20 +x,+z,-y
-21 -x,+z,+y
-22 +y,-x,+z
-23 +z,+y,-x
-24 -y,+x,+z
101 +x,+y+1/2,+z+1/2
102 +z,+x+1/2,+y+1/2
103 +y,+z+1/2,+x+1/2
104 +x,+y+1/2,-z+1/2
105 -z,+x+1/2,+y+1/2
106 +y,-z+1/2,+x+1/2
107 -z,+x+1/2,-y+1/2
108 -y,-z+1/2,+x+1/2
109 +y,-z+1/2,-x+1/2
110 -x,+y+1/2,-z+1/2
111 -z,-x+1/2,+y+1/2
112 +x,-y+1/2,-z+1/2
113 +y,+x+1/2,+z+1/2
114 +z,+y+1/2,+x+1/2
115 +x,+z+1/2,+y+1/2
116 +y,+x+1/2,-z+1/2
117 -z,+y+1/2,+x+1/2
118 +x,-z+1/2,+y+1/2
119 -z,+y+1/2,-x+1/2
120 -x,-z+1/2,+y+1/2
121 +x,-z+1/2,-y+1/2
122 -y,+x+1/2,-z+1/2
123 -z,-y+1/2,+x+1/2
124 +y,-x+1/2,-z+1/2
-101 -x,-y+1/2,-z+1/2
-102 -z,-x+1/2,-y+1/2
-103 -y,-z+1/2,-x+1/2
-104 -x,-y+1/2,+z+1/2
-105 +z,-x+1/2,-y+1/2
-106 -y,+z+1/2,-x+1/2
-107 +z,-x+1/2,+y+1/2
-108 +y,+z+1/2,-x+1/2
-109 -y,+z+1/2,+x+1/2
-110 +x,-y+1/2,+z+1/2
-111 +z,+x+1/2,-y+1/2
-112 -x,+y+1/2,+z+1/2
-113 -y,-x+1/2,-z+1/2
-114 -z,-y+1/2,-x+1/2
-115 -x,-z+1/2,-y+1/2
-116 -y,-x+1/2,+z+1/2
-117 +z,-y+1/2,-x+1/2
-118 -x,+z+1/2,-y+1/2
-119 +z,-y+1/2,+x+1/2
-120 +x,+z+1/2,-y+1/2
-121 -x,+z+1/2,+y+1/2
-122 +y,-x+1/2,+z+1/2
-123 +z,+y+1/2,-x+1/2
-124 -y,+x+1/2,+z+1/2
201 +x+1/2,+y,+z+1/2
202 +z+1/2,+x,+y+1/2
203 +y+1/2,+z,+x+1/2
204 +x+1/2,+y,-z+1/2
205 -z+1/2,+x,+y+1/2
206 +y+1/2,-z,+x+1/2
207 -z+1/2,+x,-y+1/2
208 -y+1/2,-z,+x+1/2
209 +y+1/2,-z,-x+1/2
210 -x+1/2,+y,-z+1/2
211 -z+1/2,-x,+y+1/2
212 +x+1/2,-y,-z+1/2
213 +y+1/2,+x,+z+1/2
214 +z+1/2,+y,+x+1/2
215 +x+1/2,+z,+y+1/2
216 +y+1/2,+x,-z+1/2
217 -z+1/2,+y,+x+1/2
218 +x+1/2,-z,+y+1/2
219 -z+1/2,+y,-x+1/2
220 -x+1/2,-z,+y+1/2
221 +x+1/2,-z,-y+1/2
222 -y+1/2,+x,-z+1/2
223 -z+1/2,-y,+x+1/2
224 +y+1/2,-x,-z+1/2
-201 -x+1/2,-y,-z+1/2
-202 -z+1/2,-x,-y+1/2
-203 -y+1/2,-z,-x+1/2
-204 -x+1/2,-y,+z+1/2
-205 +z+1/2,-x,-y+1/2
-206 -y+1/2,+z,-x+1/2
-207 +z+1/2,-x,+y+1/2
-208 +y+1/2,+z,-x+1/2
-209 -y+1/2,+z,+x+1/2
-210 +x+1/2,-y,+z+1/2
-211 +z+1/2,+x,-y+1/2
-212 -x+1/2,+y,+z+1/2
-213 -y+1/2,-x,-z+1/2
-214 -z+1/2,-y,-x+1/2
-215 -x+1/2,-z,-y+1/2
-216 -y+1/2,-x,+z+1/2
-217 +z+1/2,-y,-x+1/2
-218 -x+1/2,+z,-y+1/2
-219 +z+1/2,-y,+x+1/2
-220 +x+1/2,+z,-y+1/2
-221 -x+1/2,+z,+y+1/2
-222 +y+1/2,-x,+z+1/2
-223 +z+1/2,+y,-x+1/2
-224 -y+1/2,+x,+z+1/2
301 +x+1/2,+y+1/2,+z
302 +z+1/2,+x+1/2,+y
303 +y+1/2,+z+1/2,+x
304 +x+1/2,+y+1/2,-z
305 -z+1/2,+x+1/2,+y
306 +y+1/2,-z+1/2,+x
307 -z+1/2,+x+1/2,-y
308 -y+1/2,-z+1/2,+x
309 +y+1/2,-z+1/2,-x
310 -x+1/2,+y+1/2,-z
311 -z+1/2,-x+1/2,+y
312 +x+1/2,-y+1/2,-z
313 +y+1/2,+x+1/2,+z
314 +z+1/2,+y+1/2,+x
315 +x+1/2,+z+1/2,+y
316 +y+1/2,+x+1/2,-z
317 -z+1/2,+y+1/2,+x
318 +x+1/2,-z+1/2,+y
319 -z+1/2,+y+1/2,-x
320 -x+1/2,-z+1/2,+y
321 +x+1/2,-z+1/2,-y
322 -y+1/2,+x+1/2,-z
323 -z+1/2,-y+1/2,+x
324 +y+1/2,-x+1/2,-z
-301 -x+1/2,-y+1/2,-z
-302 -z+1/2,-x+1/2,-y
-303 -y+1/2,-z+1/2,-x
-304 -x+1/2,-y+1/2,+z
-305 +z+1/2,-x+1/2,-y
-306 -y+1/2,+z+1/2,-x
-307 +z+1/2,-x+1/2,+y
-308 +y+1/2,+z+1/2,-x
-309 -y+1/2,+z+1/2,+x
-310 +x+1/2,-y+1/2,+z
-311 +z+1/2,+x+1/2,-y
-312 -x+1/2,+y+1/2,+z
-313 -y+1/2,-x+1/2,-z
-314 -z+1/2,-y+1/2,-x
-315 -x+1/2,-z+1/2,-y
-316 -y+1/2,-x+1/2,+z
-317 +z+1/2,-y+1/2,-x
-318 -x+1/2,+z+1/2,-y
-319 +z+1/2,-y+1/2,+x
-320 +x+1/2,+z+1/2,-y
-321 -x+1/2,+z+1/2,+y
-322 +y+1/2,-x+1/2,+z
-323 +z+1/2,+y+1/2,-x
-324 -y+1/2,+x+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Tm Tm1 0.0 0.0 0.0 0.25 Uiso 0.01792(30) 4
Ta Ta1 0.0 0.0 0.0 0.75 Uiso 0.01792(30) 4
O O1 0.25 0.25 0.25 0.875 Uiso 0.0595(5) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
Tm 1.0
Ta 3.0
O 7.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'O7.00 Ta3.00 Tm1.00'
_chemical_formula_weight         823.77
_cell_formula_units_Z            1

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 Tm1 3.686590(30) . 101_544 N
Tm1 Tm1 3.686590(30) . 101_545 N
Tm1 Tm1 3.686590(30) . 101_554 N
Tm1 Tm1 3.686590(30) . 101_555 N
Tm1 Tm1 3.686590(30) . 201_454 N
Tm1 Tm1 3.686590(30) . 201_455 N
Tm1 Tm1 3.686590(30) . 201_554 N
Tm1 Tm1 3.686590(30) . 201_555 N
Tm1 Tm1 3.68659(4) . 301_445 N
Tm1 Tm1 3.68659(4) . 301_455 N
Tm1 Tm1 3.68659(4) . 301_545 N
Tm1 Tm1 3.68659(4) . 301_555 N
Tm1 O1 2.257570(20) . 1_555 N
Tm1 O1 2.257570(20) . 4_555 N
Tm1 O1 2.257570(20) . 5_555 N
Tm1 O1 2.257570(20) . 6_555 N
Tm1 O1 2.257570(20) . 7_555 N
Tm1 O1 2.257570(20) . 8_555 N
Tm1 O1 2.257570(20) . 9_555 N
Tm1 O1 2.257570(20) . -1_555 N
Ta1 O1 2.257570(20) . 1_555 N
Ta1 O1 2.257570(20) . 4_555 N
Ta1 O1 2.257570(20) . 5_555 N
Ta1 O1 2.257570(20) . 6_555 N
Ta1 O1 2.257570(20) . 7_555 N
Ta1 O1 2.257570(20) . 8_555 N
Ta1 O1 2.257570(20) . 9_555 N
Ta1 O1 2.257570(20) . -1_555 N
O1 Tm1 2.257570(20) . 1_555 N
O1 Tm1 2.257570(20) . 101_555 N
O1 Tm1 2.257570(20) . 201_555 N
O1 Tm1 2.257570(20) . 301_555 N
O1 Ta1 2.257570(20) . 1_555 N
O1 Ta1 2.257570(20) . 101_555 N
O1 Ta1 2.257570(20) . 201_555 N
O1 Ta1 2.257570(20) . 301_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tm1 O1 70.5288(8) 1_555 . 4_555 N
O1 Tm1 O1 70.5288(4) 1_555 . 5_555 N
O1 Tm1 O1 70.5288(4) 1_555 . 6_555 N
O1 Tm1 O1 109.4712(4) 1_555 . 7_555 N
O1 Tm1 O1 109.4712(8) 1_555 . 8_555 N
O1 Tm1 O1 109.4712(4) 1_555 . 9_555 N
O1 Tm1 O1 180.0 1_555 . -1_555 N
O1 Tm1 O1 109.4712(4) 4_555 . 5_555 N
O1 Tm1 O1 109.4712(4) 4_555 . 6_555 N
O1 Tm1 O1 70.5288(4) 4_555 . 7_555 N
O1 Tm1 O1 180.0 4_555 . 8_555 N
O1 Tm1 O1 70.5288(4) 4_555 . 9_555 N
O1 Tm1 O1 109.4712(8) 4_555 . -1_555 N
O1 Tm1 O1 109.4712(8) 5_555 . 6_555 N
O1 Tm1 O1 70.5288(8) 5_555 . 7_555 N
O1 Tm1 O1 70.5288(4) 5_555 . 8_555 N
O1 Tm1 O1 180.0 5_555 . 9_555 N
O1 Tm1 O1 109.4712(4) 5_555 . -1_555 N
O1 Tm1 O1 180.0 6_555 . 7_555 N
O1 Tm1 O1 70.5288(4) 6_555 . 8_555 N
O1 Tm1 O1 70.5288(8) 6_555 . 9_555 N
O1 Tm1 O1 109.4712(4) 6_555 . -1_555 N
O1 Tm1 O1 109.4712(4) 7_555 . 8_555 N
O1 Tm1 O1 109.4712(8) 7_555 . 9_555 N
O1 Tm1 O1 70.5288(4) 7_555 . -1_555 N
O1 Tm1 O1 109.4712(4) 8_555 . 9_555 N
O1 Tm1 O1 70.5288(8) 8_555 . -1_555 N
O1 Tm1 O1 70.5288(4) 9_555 . -1_555 N
O1 Ta1 O1 70.5288(8) 1_555 . 4_555 N
O1 Ta1 O1 70.5288(4) 1_555 . 5_555 N
O1 Ta1 O1 70.5288(4) 1_555 . 6_555 N
O1 Ta1 O1 109.4712(4) 1_555 . 7_555 N
O1 Ta1 O1 109.4712(8) 1_555 . 8_555 N
O1 Ta1 O1 109.4712(4) 1_555 . 9_555 N
O1 Ta1 O1 180.0 1_555 . -1_555 N
O1 Ta1 O1 109.4712(4) 4_555 . 5_555 N
O1 Ta1 O1 109.4712(4) 4_555 . 6_555 N
O1 Ta1 O1 70.5288(4) 4_555 . 7_555 N
O1 Ta1 O1 180.0 4_555 . 8_555 N
O1 Ta1 O1 70.5288(4) 4_555 . 9_555 N
O1 Ta1 O1 109.4712(8) 4_555 . -1_555 N
O1 Ta1 O1 109.4712(8) 5_555 . 6_555 N
O1 Ta1 O1 70.5288(8) 5_555 . 7_555 N
O1 Ta1 O1 70.5288(4) 5_555 . 8_555 N
O1 Ta1 O1 180.0 5_555 . 9_555 N
O1 Ta1 O1 109.4712(4) 5_555 . -1_555 N
O1 Ta1 O1 180.0 6_555 . 7_555 N
O1 Ta1 O1 70.5288(4) 6_555 . 8_555 N
O1 Ta1 O1 70.5288(8) 6_555 . 9_555 N
O1 Ta1 O1 109.4712(4) 6_555 . -1_555 N
O1 Ta1 O1 109.4712(4) 7_555 . 8_555 N
O1 Ta1 O1 109.4712(8) 7_555 . 9_555 N
O1 Ta1 O1 70.5288(4) 7_555 . -1_555 N
O1 Ta1 O1 109.4712(4) 8_555 . 9_555 N
O1 Ta1 O1 70.5288(8) 8_555 . -1_555 N
O1 Ta1 O1 70.5288(4) 9_555 . -1_555 N
Tm1 O1 Tm1 109.4712(4) 1_555 . 101_555 N
Tm1 O1 Tm1 109.4712(4) 1_555 . 201_555 N
Tm1 O1 Tm1 109.4712(8) 1_555 . 301_555 N
Tm1 O1 Ta1 0.0 1_555 . 1_555 N
Tm1 O1 Ta1 109.4712(4) 1_555 . 101_555 N
Tm1 O1 Ta1 109.4712(4) 1_555 . 201_555 N
Tm1 O1 Ta1 109.4712(8) 1_555 . 301_555 N
Tm1 O1 Tm1 109.4712(8) 101_555 . 201_555 N
Tm1 O1 Tm1 109.4712(4) 101_555 . 301_555 N
Tm1 O1 Ta1 109.4712(4) 101_555 . 1_555 N
Tm1 O1 Ta1 0.0 101_555 . 101_555 N
Tm1 O1 Ta1 109.4712(8) 101_555 . 201_555 N
Tm1 O1 Ta1 109.4712(4) 101_555 . 301_555 N
Tm1 O1 Tm1 109.4712(4) 201_555 . 301_555 N
Tm1 O1 Ta1 109.4712(4) 201_555 . 1_555 N
Tm1 O1 Ta1 109.4712(8) 201_555 . 101_555 N
Tm1 O1 Ta1 0.0 201_555 . 201_555 N
Tm1 O1 Ta1 109.4712(4) 201_555 . 301_555 N
Tm1 O1 Ta1 109.4712(8) 301_555 . 1_555 N
Tm1 O1 Ta1 109.4712(4) 301_555 . 101_555 N
Tm1 O1 Ta1 109.4712(4) 301_555 . 201_555 N
Tm1 O1 Ta1 0.0 301_555 . 301_555 N
Ta1 O1 Ta1 109.4712(4) 1_555 . 101_555 N
Ta1 O1 Ta1 109.4712(4) 1_555 . 201_555 N
Ta1 O1 Ta1 109.4712(8) 1_555 . 301_555 N
Ta1 O1 Ta1 109.4712(8) 101_555 . 201_555 N
Ta1 O1 Ta1 109.4712(4) 101_555 . 301_555 N
Ta1 O1 Ta1 109.4712(4) 201_555 . 301_555 N
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ho3TaO7_Ccmm_tilt_2_overall
_database_code_depnum_ccdc_archive 'CCDC 2251484'
loop_
_audit_author_name
_audit_author_address
'Igor Gussev'
;University of Tennessee, Knoxville
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_pd_block_id                     
2023-02-22T11:03|Ho3TaO7_Ccmm_tilt_2|Igor_Gussev|Overall
_pd_proc_info_datetime           2023-02-22T11:03
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_goodness_of_fit_all   5.991
_refine_ls_shift/su_max          2.1219

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.04290
# POINTERS TO PHASE AND/OR HISTOGRAM BLOCKS
loop_
_pd_block_diffractogram_id


2023-02-22T11:03|Ho3TaO7_Ccmm_tilt_2|Igor_Gussev|TOF_POWGEN_hist_0
2023-02-22T11:03|Ho3TaO7_Ccmm_tilt_2|Igor_Gussev|TOF_POWGEN_hist_1

# Information for phase 0

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  '-C 2c 2c'

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS-II



# phase info for Ho3TaO7_Ccmm_long_a follows
_pd_phase_name                   Ho3TaO7_Ccmm_long_a
_cell_measurement_temperature    300.0
_cell_length_a                   10.48890(15)
_cell_length_b                   7.42734(13)
_cell_length_c                   7.45197(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     580.543(11)
_exptl_crystal_density_diffrn    9.0127
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C c m m'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2+z
3 x,-y,z
4 -x,-y,1/2+z
5 -x,-y,-z
6 x,-y,1/2-z
7 -x,y,-z
8 x,y,1/2-z
9 1/2+x,1/2+y,z
10 1/2-x,1/2+y,1/2+z
11 1/2+x,1/2-y,z
12 1/2-x,1/2-y,1/2+z
13 1/2-x,1/2-y,-z
14 1/2+x,1/2-y,1/2-z
15 1/2-x,1/2+y,-z
16 1/2+x,1/2+y,1/2-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Ho1 Ho 0.50000 0.00000 0.00000 1.0000 Uani 0.0110 4
Ho5 Ho 0.23582(13) 0.23588(20) -0.25000 1.0000 Uani 0.0057 8
Ta1 Ta 0.00000 0.00000 0.00000 1.0000 Uani 0.0041 4
O1 O 0.37639(19) 0.30096(25) -0.02840(26) 1.0000 Uani 0.0181 16
O17 O 0.0692(4) 0.00000 -0.25000 1.0000 Uani 0.0118 4
O21 O 0.6311(4) 0.00000 -0.25000 1.0000 Uani 0.0079 4
O25 O 0.3621(4) 0.00000 -0.25000 1.0000 Uani 0.0113 4


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
Ho 12 26.9049 17.294 14.5583 3.6384 2.0705 0.1979 11.4407 92.6566 4.568 0.844
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 28 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Ta 4 29.2024 15.2293 14.5135 4.7649 1.7733 9.3705 0.296 63.3644 9.2435 0.691
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'Ho3 O7 Ta'
_chemical_formula_weight         787.73

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.5928(20) 1_555 1_555 yes
Ho1 O1 2.5928(20) 1_555 3_555 yes
Ho1 O1 2.5928(20) 1_555 5_655 yes
Ho1 O1 2.5928(20) 1_555 7_655 yes
Ho1 O21 2.3152(23) 1_555 1_555 yes
Ho1 O21 2.3152(23) 1_555 2_655 yes
Ho1 O25 2.3589(25) 1_555 1_555 yes
Ho1 O25 2.3589(25) 1_555 2_655 yes
Ho5 O1 2.2660(22) 1_555 1_555 yes
Ho5 O1 2.2660(22) 1_555 8_554 yes
Ho5 O1 2.4009(20) 1_555 12_554 yes
Ho5 O1 2.4009(20) 1_555 13_555 yes
Ho5 O17 2.4749(31) 1_555 1_555 yes
Ho5 O21 2.2485(25) 1_555 9_455 yes
Ho5 O25 2.1960(30) 1_555 1_555 yes
Ta1 O1 1.9776(18) 1_555 9_445 yes
Ta1 O1 1.9776(18) 1_555 11_455 yes
Ta1 O1 1.9776(18) 1_555 13_555 yes
Ta1 O1 1.9776(18) 1_555 15_545 yes
Ta1 O17 1.9992(14) 1_555 1_555 yes
Ta1 O17 1.9992(14) 1_555 2_555 yes
O1 Ho1 2.5928(20) 1_555 1_555 yes
O1 Ho5 2.2660(22) 1_555 1_555 yes
O1 Ho5 2.4009(20) 1_555 12_555 yes
O1 Ta1 1.9776(18) 1_555 9_555 yes
O17 Ho5 2.4749(31) 1_555 1_555 yes
O17 Ho5 2.4749(31) 1_555 3_555 yes
O17 Ta1 1.9992(14) 1_555 1_555 yes
O17 Ta1 1.9992(14) 1_555 2_554 yes
O21 Ho1 2.3152(23) 1_555 1_555 yes
O21 Ho1 2.3152(23) 1_555 2_654 yes
O21 Ho5 2.2485(25) 1_555 9_545 yes
O21 Ho5 2.2485(25) 1_555 11_555 yes
O25 Ho1 2.3589(25) 1_555 1_555 yes
O25 Ho1 2.3589(25) 1_555 2_654 yes
O25 Ho5 2.1960(30) 1_555 1_555 yes
O25 Ho5 2.1960(30) 1_555 3_555 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho5 O1 93.56(11) 1_555 1_555 8_555 yes
O1 Ho5 O21 97.58(9) 1_555 1_555 9_455 yes
O1 Ho5 O21 97.58(9) 8_555 1_555 9_455 yes
O1 Ho5 O25 77.17(9) 1_555 1_555 1_555 yes
O1 Ho5 O25 77.17(9) 8_555 1_555 1_555 yes
O21 Ho5 O25 172.18(14) 9_455 1_555 1_555 yes
O1 Ta1 O1 96.75(12) 9_445 1_555 11_455 yes
O1 Ta1 O1 180 9_445 1_555 13_555 yes
O1 Ta1 O1 83.25(12) 11_455 1_555 13_555 yes
O1 Ta1 O1 83.25(12) 9_445 1_555 15_545 yes
O1 Ta1 O1 180 11_455 1_555 15_545 yes
O1 Ta1 O1 96.75(12) 13_555 1_555 15_545 yes
O1 Ta1 O17 97.94(8) 9_445 1_555 1_555 yes
O1 Ta1 O17 97.94(8) 11_455 1_555 1_555 yes
O1 Ta1 O17 82.06(8) 13_555 1_555 1_555 yes
O1 Ta1 O17 82.06(8) 15_545 1_555 1_555 yes
O1 Ta1 O17 82.06(8) 9_445 1_555 2_555 yes
O1 Ta1 O17 82.06(8) 11_455 1_555 2_555 yes
O1 Ta1 O17 97.94(8) 13_555 1_555 2_555 yes
O1 Ta1 O17 97.94(8) 15_545 1_555 2_555 yes
O17 Ta1 O17 180 1_555 1_555 2_555 yes
Ho5 O1 Ta1 131.61(10) 1_555 1_555 9_555 yes
Ta1 O17 Ta1 137.45(21) 1_555 1_555 2_554 yes
Ho5 O21 Ho5 121.49(19) 9_545 1_555 11_555 yes
Ho5 O25 Ho5 105.84(19) 1_555 1_555 3_555 yes
_pd_proc_ls_pref_orient_corr     
;
March-Dollase correction, histogram 2 coef. = 1.000 axis = [0, 0, 1]
March-Dollase correction, histogram 1 coef. = 1.000 axis = [0, 0, 1]
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_YB3TAO7_PRISTINE_FM-_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2251489'
loop_
_audit_author_name
_audit_author_address
'Igor Gussev'
;University of Tennessee, Knoxville
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_pd_block_id                     
2023-02-22T10:35|YB3TAO7_PRISTINE_FM-_phase1|Y||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-02-22T10:35|YB3TAO7_PRISTINE_FM-_H_02|Y|TOF_NOMAD
2023-02-22T10:35|YB3TAO7_PRISTINE_FM-_H_03|Y|TOF_NOMAD

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   Fm-3m
_cell_length_a                   5.19453(5)
_cell_length_b                   5.19453
_cell_length_c                   5.19453
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     140.164(4)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x,+y,-z
5 -z,+x,+y
6 +y,-z,+x
7 -z,+x,-y
8 -y,-z,+x
9 +y,-z,-x
10 -x,+y,-z
11 -z,-x,+y
12 +x,-y,-z
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y,+x,-z
17 -z,+y,+x
18 +x,-z,+y
19 -z,+y,-x
20 -x,-z,+y
21 +x,-z,-y
22 -y,+x,-z
23 -z,-y,+x
24 +y,-x,-z
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x,-y,+z
-5 +z,-x,-y
-6 -y,+z,-x
-7 +z,-x,+y
-8 +y,+z,-x
-9 -y,+z,+x
-10 +x,-y,+z
-11 +z,+x,-y
-12 -x,+y,+z
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y,-x,+z
-17 +z,-y,-x
-18 -x,+z,-y
-19 +z,-y,+x
-20 +x,+z,-y
-21 -x,+z,+y
-22 +y,-x,+z
-23 +z,+y,-x
-24 -y,+x,+z
101 +x,+y+1/2,+z+1/2
102 +z,+x+1/2,+y+1/2
103 +y,+z+1/2,+x+1/2
104 +x,+y+1/2,-z+1/2
105 -z,+x+1/2,+y+1/2
106 +y,-z+1/2,+x+1/2
107 -z,+x+1/2,-y+1/2
108 -y,-z+1/2,+x+1/2
109 +y,-z+1/2,-x+1/2
110 -x,+y+1/2,-z+1/2
111 -z,-x+1/2,+y+1/2
112 +x,-y+1/2,-z+1/2
113 +y,+x+1/2,+z+1/2
114 +z,+y+1/2,+x+1/2
115 +x,+z+1/2,+y+1/2
116 +y,+x+1/2,-z+1/2
117 -z,+y+1/2,+x+1/2
118 +x,-z+1/2,+y+1/2
119 -z,+y+1/2,-x+1/2
120 -x,-z+1/2,+y+1/2
121 +x,-z+1/2,-y+1/2
122 -y,+x+1/2,-z+1/2
123 -z,-y+1/2,+x+1/2
124 +y,-x+1/2,-z+1/2
-101 -x,-y+1/2,-z+1/2
-102 -z,-x+1/2,-y+1/2
-103 -y,-z+1/2,-x+1/2
-104 -x,-y+1/2,+z+1/2
-105 +z,-x+1/2,-y+1/2
-106 -y,+z+1/2,-x+1/2
-107 +z,-x+1/2,+y+1/2
-108 +y,+z+1/2,-x+1/2
-109 -y,+z+1/2,+x+1/2
-110 +x,-y+1/2,+z+1/2
-111 +z,+x+1/2,-y+1/2
-112 -x,+y+1/2,+z+1/2
-113 -y,-x+1/2,-z+1/2
-114 -z,-y+1/2,-x+1/2
-115 -x,-z+1/2,-y+1/2
-116 -y,-x+1/2,+z+1/2
-117 +z,-y+1/2,-x+1/2
-118 -x,+z+1/2,-y+1/2
-119 +z,-y+1/2,+x+1/2
-120 +x,+z+1/2,-y+1/2
-121 -x,+z+1/2,+y+1/2
-122 +y,-x+1/2,+z+1/2
-123 +z,+y+1/2,-x+1/2
-124 -y,+x+1/2,+z+1/2
201 +x+1/2,+y,+z+1/2
202 +z+1/2,+x,+y+1/2
203 +y+1/2,+z,+x+1/2
204 +x+1/2,+y,-z+1/2
205 -z+1/2,+x,+y+1/2
206 +y+1/2,-z,+x+1/2
207 -z+1/2,+x,-y+1/2
208 -y+1/2,-z,+x+1/2
209 +y+1/2,-z,-x+1/2
210 -x+1/2,+y,-z+1/2
211 -z+1/2,-x,+y+1/2
212 +x+1/2,-y,-z+1/2
213 +y+1/2,+x,+z+1/2
214 +z+1/2,+y,+x+1/2
215 +x+1/2,+z,+y+1/2
216 +y+1/2,+x,-z+1/2
217 -z+1/2,+y,+x+1/2
218 +x+1/2,-z,+y+1/2
219 -z+1/2,+y,-x+1/2
220 -x+1/2,-z,+y+1/2
221 +x+1/2,-z,-y+1/2
222 -y+1/2,+x,-z+1/2
223 -z+1/2,-y,+x+1/2
224 +y+1/2,-x,-z+1/2
-201 -x+1/2,-y,-z+1/2
-202 -z+1/2,-x,-y+1/2
-203 -y+1/2,-z,-x+1/2
-204 -x+1/2,-y,+z+1/2
-205 +z+1/2,-x,-y+1/2
-206 -y+1/2,+z,-x+1/2
-207 +z+1/2,-x,+y+1/2
-208 +y+1/2,+z,-x+1/2
-209 -y+1/2,+z,+x+1/2
-210 +x+1/2,-y,+z+1/2
-211 +z+1/2,+x,-y+1/2
-212 -x+1/2,+y,+z+1/2
-213 -y+1/2,-x,-z+1/2
-214 -z+1/2,-y,-x+1/2
-215 -x+1/2,-z,-y+1/2
-216 -y+1/2,-x,+z+1/2
-217 +z+1/2,-y,-x+1/2
-218 -x+1/2,+z,-y+1/2
-219 +z+1/2,-y,+x+1/2
-220 +x+1/2,+z,-y+1/2
-221 -x+1/2,+z,+y+1/2
-222 +y+1/2,-x,+z+1/2
-223 +z+1/2,+y,-x+1/2
-224 -y+1/2,+x,+z+1/2
301 +x+1/2,+y+1/2,+z
302 +z+1/2,+x+1/2,+y
303 +y+1/2,+z+1/2,+x
304 +x+1/2,+y+1/2,-z
305 -z+1/2,+x+1/2,+y
306 +y+1/2,-z+1/2,+x
307 -z+1/2,+x+1/2,-y
308 -y+1/2,-z+1/2,+x
309 +y+1/2,-z+1/2,-x
310 -x+1/2,+y+1/2,-z
311 -z+1/2,-x+1/2,+y
312 +x+1/2,-y+1/2,-z
313 +y+1/2,+x+1/2,+z
314 +z+1/2,+y+1/2,+x
315 +x+1/2,+z+1/2,+y
316 +y+1/2,+x+1/2,-z
317 -z+1/2,+y+1/2,+x
318 +x+1/2,-z+1/2,+y
319 -z+1/2,+y+1/2,-x
320 -x+1/2,-z+1/2,+y
321 +x+1/2,-z+1/2,-y
322 -y+1/2,+x+1/2,-z
323 -z+1/2,-y+1/2,+x
324 +y+1/2,-x+1/2,-z
-301 -x+1/2,-y+1/2,-z
-302 -z+1/2,-x+1/2,-y
-303 -y+1/2,-z+1/2,-x
-304 -x+1/2,-y+1/2,+z
-305 +z+1/2,-x+1/2,-y
-306 -y+1/2,+z+1/2,-x
-307 +z+1/2,-x+1/2,+y
-308 +y+1/2,+z+1/2,-x
-309 -y+1/2,+z+1/2,+x
-310 +x+1/2,-y+1/2,+z
-311 +z+1/2,+x+1/2,-y
-312 -x+1/2,+y+1/2,+z
-313 -y+1/2,-x+1/2,-z
-314 -z+1/2,-y+1/2,-x
-315 -x+1/2,-z+1/2,-y
-316 -y+1/2,-x+1/2,+z
-317 +z+1/2,-y+1/2,-x
-318 -x+1/2,+z+1/2,-y
-319 +z+1/2,-y+1/2,+x
-320 +x+1/2,+z+1/2,-y
-321 -x+1/2,+z+1/2,+y
-322 +y+1/2,-x+1/2,+z
-323 +z+1/2,+y+1/2,-x
-324 -y+1/2,+x+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Yb Yb1 0.0 0.0 0.0 0.75 Uiso 0.02137(27) 4
Ta Ta1 0.0 0.0 0.0 0.25 Uiso 0.02137(27) 4
O- O1 0.25 0.25 0.25 0.875 Uiso 0.0577(5) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
Yb 3.0
Ta 1.0
O- 7.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'O7.00 Ta1.00 Yb3.00'
_chemical_formula_weight         812.06
_cell_formula_units_Z            1

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb1 3.673080(20) . 101_544 N
Yb1 Yb1 3.673080(20) . 101_545 N
Yb1 Yb1 3.673080(20) . 101_554 N
Yb1 Yb1 3.673080(20) . 101_555 N
Yb1 Yb1 3.673080(20) . 201_454 N
Yb1 Yb1 3.673080(20) . 201_455 N
Yb1 Yb1 3.673080(20) . 201_554 N
Yb1 Yb1 3.673080(20) . 201_555 N
Yb1 Yb1 3.673080(30) . 301_445 N
Yb1 Yb1 3.673080(30) . 301_455 N
Yb1 Yb1 3.673080(30) . 301_545 N
Yb1 Yb1 3.673080(30) . 301_555 N
Yb1 Ta1 3.673080(20) . 101_544 N
Yb1 Ta1 3.673080(20) . 101_545 N
Yb1 Ta1 3.673080(20) . 101_554 N
Yb1 Ta1 3.673080(20) . 101_555 N
Yb1 Ta1 3.673080(20) . 201_454 N
Yb1 Ta1 3.673080(20) . 201_455 N
Yb1 Ta1 3.673080(20) . 201_554 N
Yb1 Ta1 3.673080(20) . 201_555 N
Yb1 Ta1 3.673080(30) . 301_445 N
Yb1 Ta1 3.673080(30) . 301_455 N
Yb1 Ta1 3.673080(30) . 301_545 N
Yb1 Ta1 3.673080(30) . 301_555 N
Yb1 O1 2.249300(10) . 1_555 N
Yb1 O1 2.249300(10) . 4_555 N
Yb1 O1 2.249300(10) . 5_555 N
Yb1 O1 2.249300(10) . 6_555 N
Yb1 O1 2.249300(10) . 7_555 N
Yb1 O1 2.249300(10) . 8_555 N
Yb1 O1 2.249300(10) . 9_555 N
Yb1 O1 2.249300(10) . -1_555 N
Ta1 Yb1 3.673080(20) . 101_544 N
Ta1 Yb1 3.673080(20) . 101_545 N
Ta1 Yb1 3.673080(20) . 101_554 N
Ta1 Yb1 3.673080(20) . 101_555 N
Ta1 Yb1 3.673080(20) . 201_454 N
Ta1 Yb1 3.673080(20) . 201_455 N
Ta1 Yb1 3.673080(20) . 201_554 N
Ta1 Yb1 3.673080(20) . 201_555 N
Ta1 Yb1 3.673080(30) . 301_445 N
Ta1 Yb1 3.673080(30) . 301_455 N
Ta1 Yb1 3.673080(30) . 301_545 N
Ta1 Yb1 3.673080(30) . 301_555 N
Ta1 O1 2.249300(10) . 1_555 N
Ta1 O1 2.249300(10) . 4_555 N
Ta1 O1 2.249300(10) . 5_555 N
Ta1 O1 2.249300(10) . 6_555 N
Ta1 O1 2.249300(10) . 7_555 N
Ta1 O1 2.249300(10) . 8_555 N
Ta1 O1 2.249300(10) . 9_555 N
Ta1 O1 2.249300(10) . -1_555 N
O1 Yb1 2.249300(10) . 1_555 N
O1 Yb1 2.249300(10) . 101_555 N
O1 Yb1 2.249300(10) . 201_555 N
O1 Yb1 2.249300(10) . 301_555 N
O1 Ta1 2.249300(10) . 1_555 N
O1 Ta1 2.249300(10) . 101_555 N
O1 Ta1 2.249300(10) . 201_555 N
O1 Ta1 2.249300(10) . 301_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Yb1 Yb1 Yb1 90.0000(7) 101_544 . 101_545 N
Yb1 Yb1 Yb1 90.0000(7) 101_544 . 101_554 N
Yb1 Yb1 Yb1 180.0 101_544 . 101_555 N
Yb1 Yb1 Yb1 60.0000(4) 101_544 . 201_454 N
Yb1 Yb1 Yb1 120.0000(4) 101_544 . 201_455 N
Yb1 Yb1 Yb1 60.0000(4) 101_544 . 201_554 N
Yb1 Yb1 Yb1 120.0000(4) 101_544 . 201_555 N
Yb1 Yb1 Yb1 60.00000(20) 101_544 . 301_445 N
Yb1 Yb1 Yb1 120.00000(20) 101_544 . 301_455 N
Yb1 Yb1 Yb1 60.00000(20) 101_544 . 301_545 N
Yb1 Yb1 Yb1 120.00000(20) 101_544 . 301_555 N
Yb1 Yb1 O1 144.73560(20) 101_544 . 1_555 N
Yb1 Yb1 O1 90.0000(6) 101_544 . 4_555 N
Yb1 Yb1 O1 144.73560(20) 101_544 . 5_555 N
Yb1 Yb1 O1 90.0000(6) 101_544 . 6_555 N
Yb1 Yb1 O1 90.0000(6) 101_544 . 7_555 N
Yb1 Yb1 O1 90.0000(6) 101_544 . 8_555 N
Yb1 Yb1 O1 35.26440(20) 101_544 . 9_555 N
Yb1 Yb1 O1 35.26440(20) 101_544 . -1_555 N
Yb1 Yb1 Yb1 180.0 101_545 . 101_554 N
Yb1 Yb1 Yb1 90.0000(7) 101_545 . 101_555 N
Yb1 Yb1 Yb1 120.0000(4) 101_545 . 201_454 N
Yb1 Yb1 Yb1 60.0000(4) 101_545 . 201_455 N
Yb1 Yb1 Yb1 120.0000(4) 101_545 . 201_554 N
Yb1 Yb1 Yb1 60.0000(4) 101_545 . 201_555 N
Yb1 Yb1 Yb1 60.00000(20) 101_545 . 301_445 N
Yb1 Yb1 Yb1 120.00000(20) 101_545 . 301_455 N
Yb1 Yb1 Yb1 60.00000(20) 101_545 . 301_545 N
Yb1 Yb1 Yb1 120.00000(20) 101_545 . 301_555 N
Yb1 Yb1 O1 90.0000(6) 101_545 . 1_555 N
Yb1 Yb1 O1 144.73560(20) 101_545 . 4_555 N
Yb1 Yb1 O1 90.0000(6) 101_545 . 5_555 N
Yb1 Yb1 O1 35.26440(20) 101_545 . 6_555 N
Yb1 Yb1 O1 144.73560(20) 101_545 . 7_555 N
Yb1 Yb1 O1 35.26440(20) 101_545 . 8_555 N
Yb1 Yb1 O1 90.0000(6) 101_545 . 9_555 N
Yb1 Yb1 O1 90.0000(6) 101_545 . -1_555 N
Yb1 Yb1 Yb1 90.0000(7) 101_554 . 101_555 N
Yb1 Yb1 Yb1 60.0000(4) 101_554 . 201_454 N
Yb1 Yb1 Yb1 120.0000(4) 101_554 . 201_455 N
Yb1 Yb1 Yb1 60.0000(4) 101_554 . 201_554 N
Yb1 Yb1 Yb1 120.0000(4) 101_554 . 201_555 N
Yb1 Yb1 Yb1 120.00000(20) 101_554 . 301_445 N
Yb1 Yb1 Yb1 60.00000(20) 101_554 . 301_455 N
Yb1 Yb1 Yb1 120.00000(20) 101_554 . 301_545 N
Yb1 Yb1 Yb1 60.00000(20) 101_554 . 301_555 N
Yb1 Yb1 O1 90.0000(6) 101_554 . 1_555 N
Yb1 Yb1 O1 35.26440(20) 101_554 . 4_555 N
Yb1 Yb1 O1 90.0000(6) 101_554 . 5_555 N
Yb1 Yb1 O1 144.73560(20) 101_554 . 6_555 N
Yb1 Yb1 O1 35.26440(20) 101_554 . 7_555 N
Yb1 Yb1 O1 144.73560(20) 101_554 . 8_555 N
Yb1 Yb1 O1 90.0000(6) 101_554 . 9_555 N
Yb1 Yb1 O1 90.0000(6) 101_554 . -1_555 N
Yb1 Yb1 Yb1 120.0000(4) 101_555 . 201_454 N
Yb1 Yb1 Yb1 60.0000(4) 101_555 . 201_455 N
Yb1 Yb1 Yb1 120.0000(4) 101_555 . 201_554 N
Yb1 Yb1 Yb1 60.0000(4) 101_555 . 201_555 N
Yb1 Yb1 Yb1 120.00000(20) 101_555 . 301_445 N
Yb1 Yb1 Yb1 60.00000(20) 101_555 . 301_455 N
Yb1 Yb1 Yb1 120.00000(20) 101_555 . 301_545 N
Yb1 Yb1 Yb1 60.00000(20) 101_555 . 301_555 N
Yb1 Yb1 O1 35.26440(20) 101_555 . 1_555 N
Yb1 Yb1 O1 90.0000(6) 101_555 . 4_555 N
Yb1 Yb1 O1 35.26440(20) 101_555 . 5_555 N
Yb1 Yb1 O1 90.0000(6) 101_555 . 6_555 N
Yb1 Yb1 O1 90.0000(6) 101_555 . 7_555 N
Yb1 Yb1 O1 90.0000(6) 101_555 . 8_555 N
Yb1 Yb1 O1 144.73560(20) 101_555 . 9_555 N
Yb1 Yb1 O1 144.73560(20) 101_555 . -1_555 N
Yb1 Yb1 Yb1 90.0000(7) 201_454 . 201_455 N
Yb1 Yb1 Yb1 90.0000(7) 201_454 . 201_554 N
Yb1 Yb1 Yb1 180.0 201_454 . 201_555 N
Yb1 Yb1 Yb1 60.00000(20) 201_454 . 301_445 N
Yb1 Yb1 Yb1 60.00000(20) 201_454 . 301_455 N
Yb1 Yb1 Yb1 120.00000(20) 201_454 . 301_545 N
Yb1 Yb1 Yb1 120.00000(20) 201_454 . 301_555 N
Yb1 Yb1 O1 144.73560(20) 201_454 . 1_555 N
Yb1 Yb1 O1 90.0000(6) 201_454 . 4_555 N
Yb1 Yb1 O1 90.0000(6) 201_454 . 5_555 N
Yb1 Yb1 O1 144.73560(20) 201_454 . 6_555 N
Yb1 Yb1 O1 35.26440(20) 201_454 . 7_555 N
Yb1 Yb1 O1 90.0000(6) 201_454 . 8_555 N
Yb1 Yb1 O1 90.0000(6) 201_454 . 9_555 N
Yb1 Yb1 O1 35.26440(20) 201_454 . -1_555 N
Yb1 Yb1 Yb1 180.0 201_455 . 201_554 N
Yb1 Yb1 Yb1 90.0000(7) 201_455 . 201_555 N
Yb1 Yb1 Yb1 60.00000(20) 201_455 . 301_445 N
Yb1 Yb1 Yb1 60.00000(20) 201_455 . 301_455 N
Yb1 Yb1 Yb1 120.00000(20) 201_455 . 301_545 N
Yb1 Yb1 Yb1 120.00000(20) 201_455 . 301_555 N
Yb1 Yb1 O1 90.0000(6) 201_455 . 1_555 N
Yb1 Yb1 O1 144.73560(20) 201_455 . 4_555 N
Yb1 Yb1 O1 35.26440(20) 201_455 . 5_555 N
Yb1 Yb1 O1 90.0000(6) 201_455 . 6_555 N
Yb1 Yb1 O1 90.0000(6) 201_455 . 7_555 N
Yb1 Yb1 O1 35.26440(20) 201_455 . 8_555 N
Yb1 Yb1 O1 144.73560(20) 201_455 . 9_555 N
Yb1 Yb1 O1 90.0000(6) 201_455 . -1_555 N
Yb1 Yb1 Yb1 90.0000(7) 201_554 . 201_555 N
Yb1 Yb1 Yb1 120.00000(20) 201_554 . 301_445 N
Yb1 Yb1 Yb1 120.00000(20) 201_554 . 301_455 N
Yb1 Yb1 Yb1 60.00000(20) 201_554 . 301_545 N
Yb1 Yb1 Yb1 60.00000(20) 201_554 . 301_555 N
Yb1 Yb1 O1 90.0000(6) 201_554 . 1_555 N
Yb1 Yb1 O1 35.26440(20) 201_554 . 4_555 N
Yb1 Yb1 O1 144.73560(20) 201_554 . 5_555 N
Yb1 Yb1 O1 90.0000(6) 201_554 . 6_555 N
Yb1 Yb1 O1 90.0000(6) 201_554 . 7_555 N
Yb1 Yb1 O1 144.73560(20) 201_554 . 8_555 N
Yb1 Yb1 O1 35.26440(20) 201_554 . 9_555 N
Yb1 Yb1 O1 90.0000(6) 201_554 . -1_555 N
Yb1 Yb1 Yb1 120.00000(20) 201_555 . 301_445 N
Yb1 Yb1 Yb1 120.00000(20) 201_555 . 301_455 N
Yb1 Yb1 Yb1 60.00000(20) 201_555 . 301_545 N
Yb1 Yb1 Yb1 60.00000(20) 201_555 . 301_555 N
Yb1 Yb1 O1 35.26440(20) 201_555 . 1_555 N
Yb1 Yb1 O1 90.0000(6) 201_555 . 4_555 N
Yb1 Yb1 O1 90.0000(6) 201_555 . 5_555 N
Yb1 Yb1 O1 35.26440(20) 201_555 . 6_555 N
Yb1 Yb1 O1 144.73560(20) 201_555 . 7_555 N
Yb1 Yb1 O1 90.0000(6) 201_555 . 8_555 N
Yb1 Yb1 O1 90.0000(6) 201_555 . 9_555 N
Yb1 Yb1 O1 144.73560(20) 201_555 . -1_555 N
Yb1 Yb1 Yb1 90.0 301_445 . 301_455 N
Yb1 Yb1 Yb1 90.0 301_445 . 301_545 N
Yb1 Yb1 Yb1 180.0 301_445 . 301_555 N
Yb1 Yb1 O1 144.73560(30) 301_445 . 1_555 N
Yb1 Yb1 O1 144.73560(30) 301_445 . 4_555 N
Yb1 Yb1 O1 90.0 301_445 . 5_555 N
Yb1 Yb1 O1 90.0 301_445 . 6_555 N
Yb1 Yb1 O1 90.0 301_445 . 7_555 N
Yb1 Yb1 O1 35.26440(30) 301_445 . 8_555 N
Yb1 Yb1 O1 90.0 301_445 . 9_555 N
Yb1 Yb1 O1 35.26440(30) 301_445 . -1_555 N
Yb1 Yb1 Yb1 180.0 301_455 . 301_545 N
Yb1 Yb1 Yb1 90.0 301_455 . 301_555 N
Yb1 Yb1 O1 90.0 301_455 . 1_555 N
Yb1 Yb1 O1 90.0 301_455 . 4_555 N
Yb1 Yb1 O1 35.26440(30) 301_455 . 5_555 N
Yb1 Yb1 O1 144.73560(30) 301_455 . 6_555 N
Yb1 Yb1 O1 35.26440(30) 301_455 . 7_555 N
Yb1 Yb1 O1 90.0 301_455 . 8_555 N
Yb1 Yb1 O1 144.73560(30) 301_455 . 9_555 N
Yb1 Yb1 O1 90.0 301_455 . -1_555 N
Yb1 Yb1 Yb1 90.0 301_545 . 301_555 N
Yb1 Yb1 O1 90.0 301_545 . 1_555 N
Yb1 Yb1 O1 90.0 301_545 . 4_555 N
Yb1 Yb1 O1 144.73560(30) 301_545 . 5_555 N
Yb1 Yb1 O1 35.26440(30) 301_545 . 6_555 N
Yb1 Yb1 O1 144.73560(30) 301_545 . 7_555 N
Yb1 Yb1 O1 90.0 301_545 . 8_555 N
Yb1 Yb1 O1 35.26440(30) 301_545 . 9_555 N
Yb1 Yb1 O1 90.0 301_545 . -1_555 N
Yb1 Yb1 O1 35.26440(30) 301_555 . 1_555 N
Yb1 Yb1 O1 35.26440(30) 301_555 . 4_555 N
Yb1 Yb1 O1 90.0 301_555 . 5_555 N
Yb1 Yb1 O1 90.0 301_555 . 6_555 N
Yb1 Yb1 O1 90.0 301_555 . 7_555 N
Yb1 Yb1 O1 144.73560(30) 301_555 . 8_555 N
Yb1 Yb1 O1 90.0 301_555 . 9_555 N
Yb1 Yb1 O1 144.73560(30) 301_555 . -1_555 N
O1 Yb1 O1 70.5288(7) 1_555 . 4_555 N
O1 Yb1 O1 70.52880(30) 1_555 . 5_555 N
O1 Yb1 O1 70.52880(30) 1_555 . 6_555 N
O1 Yb1 O1 109.47120(30) 1_555 . 7_555 N
O1 Yb1 O1 109.4712(7) 1_555 . 8_555 N
O1 Yb1 O1 109.47120(30) 1_555 . 9_555 N
O1 Yb1 O1 180.0 1_555 . -1_555 N
O1 Yb1 O1 109.47120(30) 4_555 . 5_555 N
O1 Yb1 O1 109.47120(30) 4_555 . 6_555 N
O1 Yb1 O1 70.52880(30) 4_555 . 7_555 N
O1 Yb1 O1 180.0 4_555 . 8_555 N
O1 Yb1 O1 70.52880(30) 4_555 . 9_555 N
O1 Yb1 O1 109.4712(7) 4_555 . -1_555 N
O1 Yb1 O1 109.4712(7) 5_555 . 6_555 N
O1 Yb1 O1 70.5288(7) 5_555 . 7_555 N
O1 Yb1 O1 70.52880(30) 5_555 . 8_555 N
O1 Yb1 O1 180.0 5_555 . 9_555 N
O1 Yb1 O1 109.47120(30) 5_555 . -1_555 N
O1 Yb1 O1 180.0 6_555 . 7_555 N
O1 Yb1 O1 70.52880(30) 6_555 . 8_555 N
O1 Yb1 O1 70.5288(7) 6_555 . 9_555 N
O1 Yb1 O1 109.47120(30) 6_555 . -1_555 N
O1 Yb1 O1 109.47120(30) 7_555 . 8_555 N
O1 Yb1 O1 109.4712(7) 7_555 . 9_555 N
O1 Yb1 O1 70.52880(30) 7_555 . -1_555 N
O1 Yb1 O1 109.47120(30) 8_555 . 9_555 N
O1 Yb1 O1 70.5288(7) 8_555 . -1_555 N
O1 Yb1 O1 70.52880(30) 9_555 . -1_555 N
O1 Ta1 O1 70.5288(7) 1_555 . 4_555 N
O1 Ta1 O1 70.52880(30) 1_555 . 5_555 N
O1 Ta1 O1 70.52880(30) 1_555 . 6_555 N
O1 Ta1 O1 109.47120(30) 1_555 . 7_555 N
O1 Ta1 O1 109.4712(7) 1_555 . 8_555 N
O1 Ta1 O1 109.47120(30) 1_555 . 9_555 N
O1 Ta1 O1 180.0 1_555 . -1_555 N
O1 Ta1 O1 109.47120(30) 4_555 . 5_555 N
O1 Ta1 O1 109.47120(30) 4_555 . 6_555 N
O1 Ta1 O1 70.52880(30) 4_555 . 7_555 N
O1 Ta1 O1 180.0 4_555 . 8_555 N
O1 Ta1 O1 70.52880(30) 4_555 . 9_555 N
O1 Ta1 O1 109.4712(7) 4_555 . -1_555 N
O1 Ta1 O1 109.4712(7) 5_555 . 6_555 N
O1 Ta1 O1 70.5288(7) 5_555 . 7_555 N
O1 Ta1 O1 70.52880(30) 5_555 . 8_555 N
O1 Ta1 O1 180.0 5_555 . 9_555 N
O1 Ta1 O1 109.47120(30) 5_555 . -1_555 N
O1 Ta1 O1 180.0 6_555 . 7_555 N
O1 Ta1 O1 70.52880(30) 6_555 . 8_555 N
O1 Ta1 O1 70.5288(7) 6_555 . 9_555 N
O1 Ta1 O1 109.47120(30) 6_555 . -1_555 N
O1 Ta1 O1 109.47120(30) 7_555 . 8_555 N
O1 Ta1 O1 109.4712(7) 7_555 . 9_555 N
O1 Ta1 O1 70.52880(30) 7_555 . -1_555 N
O1 Ta1 O1 109.47120(30) 8_555 . 9_555 N
O1 Ta1 O1 70.5288(7) 8_555 . -1_555 N
O1 Ta1 O1 70.52880(30) 9_555 . -1_555 N
Yb1 O1 Yb1 109.47120(30) 1_555 . 101_555 N
Yb1 O1 Yb1 109.47120(30) 1_555 . 201_555 N
Yb1 O1 Yb1 109.4712(7) 1_555 . 301_555 N
Yb1 O1 Ta1 0.0 1_555 . 1_555 N
Yb1 O1 Ta1 109.47120(30) 1_555 . 101_555 N
Yb1 O1 Ta1 109.47120(30) 1_555 . 201_555 N
Yb1 O1 Ta1 109.4712(7) 1_555 . 301_555 N
Yb1 O1 Yb1 109.4712(7) 101_555 . 201_555 N
Yb1 O1 Yb1 109.47120(30) 101_555 . 301_555 N
Yb1 O1 Ta1 109.47120(30) 101_555 . 1_555 N
Yb1 O1 Ta1 0.0 101_555 . 101_555 N
Yb1 O1 Ta1 109.4712(7) 101_555 . 201_555 N
Yb1 O1 Ta1 109.47120(30) 101_555 . 301_555 N
Yb1 O1 Yb1 109.47120(30) 201_555 . 301_555 N
Yb1 O1 Ta1 109.47120(30) 201_555 . 1_555 N
Yb1 O1 Ta1 109.4712(7) 201_555 . 101_555 N
Yb1 O1 Ta1 0.0 201_555 . 201_555 N
Yb1 O1 Ta1 109.47120(30) 201_555 . 301_555 N
Yb1 O1 Ta1 109.4712(7) 301_555 . 1_555 N
Yb1 O1 Ta1 109.47120(30) 301_555 . 101_555 N
Yb1 O1 Ta1 109.47120(30) 301_555 . 201_555 N
Yb1 O1 Ta1 0.0 301_555 . 301_555 N
Ta1 O1 Ta1 109.47120(30) 1_555 . 101_555 N
Ta1 O1 Ta1 109.47120(30) 1_555 . 201_555 N
Ta1 O1 Ta1 109.4712(7) 1_555 . 301_555 N
Ta1 O1 Ta1 109.4712(7) 101_555 . 201_555 N
Ta1 O1 Ta1 109.47120(30) 101_555 . 301_555 N
Ta1 O1 Ta1 109.47120(30) 201_555 . 301_555 N
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TB3TAO7_CCMM_PRISTIN_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2251487'
loop_
_audit_author_name
_audit_author_address
'Igor Gussev'
;University of Tennessee, Knoxville
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_pd_block_id                     
2023-02-22T10:25|TB3TAO7_CCMM_PRISTIN_phase1|||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-02-22T10:25|TB3TAO7_CCMM_PRISTIN_H_03||NOMAD
2023-02-22T10:25|TB3TAO7_CCMM_PRISTIN_H_04||NOMAD

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   Ccmm
_cell_length_a                   10.57156(22)
_cell_length_b                   7.46997(16)
_cell_length_c                   7.51362(14)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     593.345(13)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C c m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z+1/2
3 +x,-y,+z
4 -x,-y,+z+1/2
-1 -x,-y,-z
-2 +x,-y,-z+1/2
-3 -x,+y,-z
-4 +x,+y,-z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,+z+1/2
103 +x+1/2,-y+1/2,+z
104 -x+1/2,-y+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,-z+1/2
-103 -x+1/2,+y+1/2,-z
-104 +x+1/2,+y+1/2,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Tb Tb1 0.5 0.0 0.0 1.0 Uiso 0.00751(32) 4
Tb Tb2 0.23511(15) 0.23567(21) -0.25 1.0 Uiso 0.00301(24) 8
Ta Ta1 0.0 0.0 0.0 1.0 Uiso 0.00154(25) 4
O O1 0.37637(16) 0.30011(18) -0.02827(22) 1.0 Uiso 0.0149(4) 16
O O2 0.0614(4) 0.0 -0.25 1.0 Uiso 0.0163(7) 4
O O3 0.62830(29) 0.0 -0.25 1.0 Uiso 0.00179(34) 4
O O4 0.36247(34) 0.0 -0.25 1.0 Uiso 0.0086(6) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
Tb 12.0
Ta 4.0
O 28.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'O7 Ta Tb3'
_chemical_formula_weight         769.72
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.75681(7) . 2_654 N
Tb1 Tb1 3.75681(7) . 2_655 N
Tb1 Tb2 3.8039(15) . 1_555 N
Tb1 Tb2 3.8039(15) . 2_655 N
Tb1 Tb2 3.8039(15) . 3_555 N
Tb1 Tb2 3.8039(15) . 4_655 N
Tb1 Tb2 3.6884(15) . 101_545 N
Tb1 Tb2 3.6884(15) . 102_545 N
Tb1 Tb2 3.6884(15) . 103_555 N
Tb1 Tb2 3.6884(15) . 104_555 N
Tb1 O1 2.6036(15) . 1_555 N
Tb1 O1 2.6036(15) . 3_555 N
Tb1 O1 2.6036(15) . -1_655 N
Tb1 O1 2.6036(15) . -3_655 N
Tb1 O3 2.3169(18) . 1_555 N
Tb1 O3 2.3169(18) . 2_655 N
Tb1 O4 2.3753(22) . 1_555 N
Tb1 O4 2.3753(22) . 2_655 N
Tb2 Tb1 3.8039(15) . 1_555 N
Tb2 Tb1 3.8039(15) . 2_654 N
Tb2 Tb1 3.6884(15) . 101_455 N
Tb2 Tb1 3.6884(15) . 102_554 N
Tb2 Tb2 3.5209(32) . 3_555 N
Tb2 Tb2 3.9491(32) . 3_565 N
Tb2 Tb2 3.77606(29) . 104_554 N
Tb2 Tb2 3.77606(29) . 104_555 N
Tb2 Ta1 3.5784(12) . 1_555 N
Tb2 Ta1 3.5784(12) . 2_554 N
Tb2 O1 2.2885(17) . 1_555 N
Tb2 O1 2.2885(17) . -4_554 N
Tb2 O1 2.4148(19) . 104_554 N
Tb2 O1 2.4148(19) . -101_445 N
Tb2 O2 2.5436(32) . 1_555 N
Tb2 O3 2.2746(23) . 101_455 N
Tb2 O4 2.2163(27) . 1_555 N
Ta1 Tb2 3.5784(12) . 1_555 N
Ta1 Tb2 3.5784(12) . 2_555 N
Ta1 Tb2 3.5784(12) . 3_555 N
Ta1 Tb2 3.5784(12) . 4_555 N
Ta1 O1 1.9958(14) . 101_445 N
Ta1 O1 1.9958(14) . 103_455 N
Ta1 O1 1.9958(14) . -101_445 N
Ta1 O1 1.9958(14) . -103_435 N
Ta1 O2 1.9875(14) . 1_555 N
Ta1 O2 1.9875(14) . 2_555 N
O1 Tb1 2.6036(15) . 1_555 N
O1 Tb2 2.2885(17) . 1_555 N
O1 Tb2 2.4148(19) . 104_555 N
O1 Ta1 1.9958(14) . 101_555 N
O2 Tb2 2.5436(32) . 1_555 N
O2 Tb2 2.5436(32) . 3_555 N
O2 Ta1 1.9875(14) . 1_555 N
O2 Ta1 1.9875(14) . 2_554 N
O3 Tb1 2.3169(18) . 1_555 N
O3 Tb1 2.3169(18) . 2_654 N
O3 Tb2 2.2746(23) . 101_545 N
O3 Tb2 2.2746(23) . 103_555 N
O4 Tb1 2.3753(22) . 1_555 N
O4 Tb1 2.3753(22) . 2_654 N
O4 Tb2 2.2163(27) . 1_555 N
O4 Tb2 2.2163(27) . 3_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O1 118.86(7) 1_555 . 3_555 N
O1 Tb1 O1 180.0 1_555 . -1_655 N
O1 Tb1 O1 61.14(7) 1_555 . -3_655 N
O1 Tb1 O3 103.16(5) 1_555 . 1_555 N
O1 Tb1 O3 76.84(5) 1_555 . 2_655 N
O1 Tb1 O4 68.18(4) 1_555 . 1_555 N
O1 Tb1 O4 111.82(4) 1_555 . 2_655 N
O1 Tb1 O1 61.14(7) 3_555 . -1_655 N
O1 Tb1 O1 180.0 3_555 . -3_655 N
O1 Tb1 O3 103.16(5) 3_555 . 1_555 N
O1 Tb1 O3 76.84(5) 3_555 . 2_655 N
O1 Tb1 O4 68.18(4) 3_555 . 1_555 N
O1 Tb1 O4 111.82(4) 3_555 . 2_655 N
O1 Tb1 O1 118.86(7) -1_655 . -3_655 N
O1 Tb1 O3 76.84(5) -1_655 . 1_555 N
O1 Tb1 O3 103.16(5) -1_655 . 2_655 N
O1 Tb1 O4 111.82(4) -1_655 . 1_555 N
O1 Tb1 O4 68.18(4) -1_655 . 2_655 N
O1 Tb1 O3 76.84(5) -3_655 . 1_555 N
O1 Tb1 O3 103.16(5) -3_655 . 2_655 N
O1 Tb1 O4 111.82(4) -3_655 . 1_555 N
O1 Tb1 O4 68.18(4) -3_655 . 2_655 N
O3 Tb1 O3 180.0 1_555 . 2_655 N
O3 Tb1 O4 73.57(9) 1_555 . 1_555 N
O3 Tb1 O4 106.43(9) 1_555 . 2_655 N
O3 Tb1 O4 106.43(9) 2_655 . 1_555 N
O3 Tb1 O4 73.57(9) 2_655 . 2_655 N
O4 Tb1 O4 180.0 1_555 . 2_655 N
Tb2 Tb2 O1 102.14(5) 3_555 . 1_555 N
Tb2 Tb2 O1 102.14(5) 3_555 . -4_444 N
Tb2 Tb2 O1 83.65(5) 3_555 . 104_554 N
Tb2 Tb2 O1 83.65(5) 3_555 . -101_444 N
Tb2 Tb2 O2 46.20(8) 3_555 . 1_555 N
Tb2 Tb2 O3 150.24(7) 3_555 . 101_455 N
Tb2 Tb2 O4 37.41(8) 3_555 . 1_555 N
O1 Tb2 O1 93.44(10) 1_555 . -4_444 N
O1 Tb2 O1 166.41(7) 1_555 . 104_554 N
O1 Tb2 O1 73.23(7) 1_555 . -101_444 N
O1 Tb2 O2 128.07(5) 1_555 . 1_555 N
O1 Tb2 O3 98.13(7) 1_555 . 101_455 N
O1 Tb2 O4 76.74(7) 1_555 . 1_555 N
O1 Tb2 O1 73.23(7) -4_444 . 104_554 N
O1 Tb2 O1 166.41(7) -4_444 . -101_444 N
O1 Tb2 O2 128.07(5) -4_445 . 1_555 N
O1 Tb2 O3 98.13(7) -4_444 . 101_455 N
O1 Tb2 O4 76.74(7) -4_555 . 1_555 N
O1 Tb2 O1 119.95(10) 104_554 . -101_444 N
O1 Tb2 O2 64.61(5) 104_554 . 1_555 N
O1 Tb2 O3 81.59(6) 104_554 . 101_455 N
O1 Tb2 O4 102.04(6) 104_554 . 1_555 N
O1 Tb2 O2 64.61(5) -101_445 . 1_555 N
O1 Tb2 O3 81.59(6) -101_444 . 101_455 N
O1 Tb2 O4 102.04(6) -101_555 . 1_555 N
O2 Tb2 O3 104.04(11) 1_555 . 101_455 N
O2 Tb2 O4 83.61(11) 1_555 . 1_555 N
O3 Tb2 O4 172.35(13) 101_455 . 1_555 N
O1 Ta1 O1 96.87(9) 101_445 . 103_455 N
O1 Ta1 O1 180.0 101_445 . -101_444 N
O1 Ta1 O1 83.13(9) 101_445 . -103_434 N
O1 Ta1 O2 96.51(8) 101_445 . 1_555 N
O1 Ta1 O2 83.49(8) 101_445 . 2_555 N
O1 Ta1 O1 83.13(9) 103_455 . -101_444 N
O1 Ta1 O1 180.0 103_455 . -103_434 N
O1 Ta1 O2 96.51(8) 103_455 . 1_555 N
O1 Ta1 O2 83.49(8) 103_455 . 2_555 N
O1 Ta1 O1 96.87(9) -101_444 . -103_434 N
O1 Ta1 O2 83.49(8) -101_445 . 1_555 N
O1 Ta1 O2 96.51(8) -101_445 . 2_555 N
O1 Ta1 O2 83.49(8) -103_435 . 1_555 N
O1 Ta1 O2 96.51(8) -103_435 . 2_555 N
O2 Ta1 O2 180.0 1_555 . 2_555 N
Tb1 O1 Tb2 101.88(7) 1_555 . 1_555 N
Tb1 O1 Tb2 94.53(7) 1_555 . 104_555 N
Tb1 O1 Ta1 107.86(7) 1_555 . 101_555 N
Tb2 O1 Tb2 106.77(7) 1_555 . 104_555 N
Tb2 O1 Ta1 131.47(8) 1_555 . 101_555 N
Tb2 O1 Ta1 108.07(7) 104_555 . 101_555 N
Tb2 O2 Tb2 87.59(15) 1_555 . 3_555 N
Tb2 O2 Ta1 103.64(7) 1_555 . 1_555 N
Tb2 O2 Ta1 103.64(7) 1_555 . 2_554 N
Tb2 O2 Ta1 103.64(7) 3_555 . 1_555 N
Tb2 O2 Ta1 103.64(7) 3_555 . 2_554 N
Ta1 O2 Ta1 141.85(23) 1_555 . 2_554 N
Tb1 O3 Tb1 108.34(12) 1_555 . 2_654 N
Tb1 O3 Tb2 106.894(21) 1_555 . 101_545 N
Tb1 O3 Tb2 106.894(21) 1_555 . 103_555 N
Tb1 O3 Tb2 106.894(21) 2_654 . 101_545 N
Tb1 O3 Tb2 106.894(21) 2_654 . 103_555 N
Tb2 O3 Tb2 120.48(15) 101_545 . 103_555 N
Tb1 O4 Tb1 104.52(14) 1_555 . 2_654 N
Tb1 O4 Tb2 111.830(19) 1_555 . 1_555 N
Tb1 O4 Tb2 111.830(19) 1_555 . 3_555 N
Tb1 O4 Tb2 111.830(19) 2_654 . 1_555 N
Tb1 O4 Tb2 111.830(19) 2_654 . 3_555 N
Tb2 O4 Tb2 105.18(17) 1_555 . 3_555 N
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HO3TAO7_ABS_CCMM_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2251485'
loop_
_audit_author_name
_audit_author_address
'Igor Gussev'
;University of Tennessee, Knoxville
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_pd_block_id                     2023-02-22T10:10|HO3TAO7_ABS_CCMM_phase1|||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-02-22T10:10|HO3TAO7_ABS_CCMM_H_01||Y
2023-02-22T10:10|HO3TAO7_ABS_CCMM_H_02||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   Ccmm_standartized
_cell_length_a                   10.49329(31)
_cell_length_b                   7.42500(23)
_cell_length_c                   7.45531(20)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     580.864(17)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C c m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z+1/2
3 +x,-y,+z
4 -x,-y,+z+1/2
-1 -x,-y,-z
-2 +x,-y,-z+1/2
-3 -x,+y,-z
-4 +x,+y,-z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,+z+1/2
103 +x+1/2,-y+1/2,+z
104 -x+1/2,-y+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,-z+1/2
-103 -x+1/2,+y+1/2,-z
-104 +x+1/2,+y+1/2,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ho Ho1 0.5 0.0 0.0 1.0 Uiso 0.0247(8) 4
Ho Ho2 0.24039(20) 0.23861(26) 0.75 1.0 Uiso 0.00134(27) 8
Ta Ta1 0.0 0.0 0.0 1.0 Uiso 0.0171(6) 4
O O1 0.37659(33) 0.2891(4) 0.9745(5) 1.0 Uiso 0.0294(8) 16
O O2 0.0622(7) 0.0 0.75 1.0 Uiso 0.0227(13) 4
O O3 0.6281(6) 0.0 0.75 1.0 Uiso 0.0129(9) 4
O O4 0.3621(7) 0.0 0.75 1.0 Uiso 0.0218(14) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
Ho 12.0
Ta 4.0
O 28.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Ho3 O7 Ta'
_chemical_formula_weight         787.73
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Ho1 3.72765(10) . 2_654 N
Ho1 Ho1 3.72765(10) . 2_655 N
Ho1 Ho2 3.7462(19) . 1_554 N
Ho1 Ho2 3.7462(19) . 2_654 N
Ho1 Ho2 3.7462(19) . 3_554 N
Ho1 Ho2 3.7462(19) . 4_654 N
Ho1 Ho2 3.6883(18) . 101_544 N
Ho1 Ho2 3.6883(18) . 102_544 N
Ho1 Ho2 3.6883(18) . 103_554 N
Ho1 Ho2 3.6883(18) . 104_554 N
Ho1 O1 2.5142(29) . 1_554 N
Ho1 O1 2.5142(29) . 3_554 N
Ho1 O1 2.5142(29) . -1_656 N
Ho1 O1 2.5142(29) . -3_656 N
Ho1 O3 2.298(4) . 1_554 N
Ho1 O3 2.298(4) . 2_654 N
Ho1 O4 2.360(5) . 1_554 N
Ho1 O4 2.360(5) . 2_654 N
Ho2 Ho1 3.7462(19) . 1_556 N
Ho2 Ho1 3.7462(19) . 2_655 N
Ho2 Ho1 3.6883(18) . 101_456 N
Ho2 Ho1 3.6883(18) . 102_555 N
Ho2 Ho2 3.543(4) . 3_555 N
Ho2 Ho2 3.882(4) . 3_565 N
Ho2 Ho2 3.73693(29) . 104_554 N
Ho2 Ho2 3.73693(29) . 104_555 N
Ho2 Ta1 3.6022(17) . 1_556 N
Ho2 Ta1 3.6022(17) . 2_555 N
Ho2 O1 2.2326(34) . 1_555 N
Ho2 O1 2.2326(34) . -4_556 N
Ho2 O1 2.402(4) . 104_554 N
Ho2 O1 2.402(4) . -101_447 N
Ho2 O2 2.576(6) . 1_555 N
Ho2 O3 2.271(4) . 101_455 N
Ho2 O4 2.184(5) . 1_555 N
Ta1 Ho2 3.6022(17) . 1_554 N
Ta1 Ho2 3.6022(17) . 2_554 N
Ta1 Ho2 3.6022(17) . 3_554 N
Ta1 Ho2 3.6022(17) . 4_554 N
Ta1 O1 2.0408(30) . 101_444 N
Ta1 O1 2.0408(30) . 103_454 N
Ta1 O1 2.0408(30) . -101_446 N
Ta1 O1 2.0408(30) . -103_436 N
Ta1 O2 1.9748(26) . 1_554 N
Ta1 O2 1.9748(26) . 2_554 N
O1 Ho1 2.5142(29) . 1_556 N
O1 Ho2 2.2326(34) . 1_555 N
O1 Ho2 2.402(4) . 104_555 N
O1 Ta1 2.0408(30) . 101_556 N
O2 Ho2 2.576(6) . 1_555 N
O2 Ho2 2.576(6) . 3_555 N
O2 Ta1 1.9748(26) . 1_556 N
O2 Ta1 1.9748(26) . 2_555 N
O3 Ho1 2.298(4) . 1_556 N
O3 Ho1 2.298(4) . 2_655 N
O3 Ho2 2.271(4) . 101_545 N
O3 Ho2 2.271(4) . 103_555 N
O4 Ho1 2.360(5) . 1_556 N
O4 Ho1 2.360(5) . 2_655 N
O4 Ho2 2.184(5) . 1_555 N
O4 Ho2 2.184(5) . 3_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O1 117.26(15) 1_554 . 3_554 N
O1 Ho1 O1 180.0 1_554 . -1_656 N
O1 Ho1 O1 62.74(15) 1_554 . -3_656 N
O1 Ho1 O3 103.88(11) 1_554 . 1_554 N
O1 Ho1 O3 76.12(11) 1_554 . 2_654 N
O1 Ho1 O4 67.94(9) 1_554 . 1_554 N
O1 Ho1 O4 112.06(9) 1_554 . 2_654 N
O1 Ho1 O1 62.74(15) 3_554 . -1_656 N
O1 Ho1 O1 180.0 3_554 . -3_656 N
O1 Ho1 O3 103.88(11) 3_554 . 1_554 N
O1 Ho1 O3 76.12(11) 3_554 . 2_654 N
O1 Ho1 O4 67.94(9) 3_554 . 1_554 N
O1 Ho1 O4 112.06(9) 3_554 . 2_654 N
O1 Ho1 O1 117.26(15) -1_656 . -3_656 N
O1 Ho1 O3 76.12(11) -1_656 . 1_554 N
O1 Ho1 O3 103.88(11) -1_656 . 2_654 N
O1 Ho1 O4 112.06(9) -1_656 . 1_554 N
O1 Ho1 O4 67.94(9) -1_656 . 2_654 N
O1 Ho1 O3 76.12(11) -3_656 . 1_554 N
O1 Ho1 O3 103.88(11) -3_656 . 2_654 N
O1 Ho1 O4 112.06(9) -3_656 . 1_554 N
O1 Ho1 O4 67.94(9) -3_656 . 2_654 N
O3 Ho1 O3 180.0 1_554 . 2_654 N
O3 Ho1 O4 73.62(19) 1_554 . 1_554 N
O3 Ho1 O4 106.38(19) 1_554 . 2_654 N
O3 Ho1 O4 106.38(19) 2_654 . 1_554 N
O3 Ho1 O4 73.62(19) 2_654 . 2_654 N
O4 Ho1 O4 180.0 1_554 . 2_654 N
Ho2 Ho2 O1 99.67(8) 3_555 . 1_555 N
Ho2 Ho2 O1 99.67(8) 3_555 . -4_446 N
Ho2 Ho2 O1 85.08(8) 3_555 . 104_554 N
Ho2 Ho2 O1 85.08(8) 3_555 . -101_446 N
Ho2 Ho2 O2 46.54(12) 3_555 . 1_555 N
Ho2 Ho2 O3 148.74(16) 3_555 . 101_455 N
Ho2 Ho2 O4 35.79(17) 3_555 . 1_555 N
O1 Ho2 O1 97.12(20) 1_555 . -4_446 N
O1 Ho2 O1 169.33(12) 1_555 . 104_554 N
O1 Ho2 O1 72.57(14) 1_555 . -101_446 N
O1 Ho2 O2 125.46(9) 1_555 . 1_555 N
O1 Ho2 O3 100.88(12) 1_555 . 101_455 N
O1 Ho2 O4 76.22(12) 1_555 . 1_555 N
O1 Ho2 O1 72.57(14) -4_446 . 104_554 N
O1 Ho2 O1 169.33(12) -4_446 . -101_446 N
O1 Ho2 O2 125.46(9) -4_447 . 1_555 N
O1 Ho2 O3 100.88(12) -4_446 . 101_455 N
O1 Ho2 O4 76.22(12) -4_557 . 1_555 N
O1 Ho2 O1 117.57(18) 104_554 . -101_446 N
O1 Ho2 O2 64.54(9) 104_554 . 1_555 N
O1 Ho2 O3 78.93(10) 104_554 . 101_455 N
O1 Ho2 O4 103.26(10) 104_554 . 1_555 N
O1 Ho2 O2 64.54(9) -101_447 . 1_555 N
O1 Ho2 O3 78.93(10) -101_446 . 101_455 N
O1 Ho2 O4 103.26(10) -101_557 . 1_555 N
O2 Ho2 O3 102.19(20) 1_555 . 101_455 N
O2 Ho2 O4 82.33(21) 1_555 . 1_555 N
O3 Ho2 O4 175.48(25) 101_455 . 1_555 N
O1 Ta1 O1 100.22(18) 101_444 . 103_454 N
O1 Ta1 O1 180.0 101_444 . -101_445 N
O1 Ta1 O1 79.78(18) 101_444 . -103_435 N
O1 Ta1 O2 97.00(14) 101_444 . 1_554 N
O1 Ta1 O2 83.00(14) 101_444 . 2_554 N
O1 Ta1 O1 79.78(18) 103_454 . -101_445 N
O1 Ta1 O1 180.0 103_454 . -103_435 N
O1 Ta1 O2 97.00(14) 103_454 . 1_554 N
O1 Ta1 O2 83.00(14) 103_454 . 2_554 N
O1 Ta1 O1 100.22(18) -101_445 . -103_435 N
O1 Ta1 O2 83.00(14) -101_446 . 1_554 N
O1 Ta1 O2 97.00(14) -101_446 . 2_554 N
O1 Ta1 O2 83.00(14) -103_436 . 1_554 N
O1 Ta1 O2 97.00(14) -103_436 . 2_554 N
O2 Ta1 O2 180.0 1_554 . 2_554 N
Ho1 O1 Ho2 104.07(12) 1_556 . 1_555 N
Ho1 O1 Ho2 97.20(13) 1_556 . 104_555 N
Ho1 O1 Ta1 108.74(14) 1_556 . 101_556 N
Ho2 O1 Ho2 107.43(14) 1_555 . 104_555 N
Ho2 O1 Ta1 127.22(16) 1_555 . 101_556 N
Ho2 O1 Ta1 108.08(13) 104_555 . 101_556 N
Ho2 O2 Ho2 86.92(25) 1_555 . 3_555 N
Ho2 O2 Ta1 103.88(12) 1_555 . 1_556 N
Ho2 O2 Ta1 103.88(12) 1_555 . 2_555 N
Ho2 O2 Ta1 103.88(12) 3_555 . 1_556 N
Ho2 O2 Ta1 103.88(12) 3_555 . 2_555 N
Ta1 O2 Ta1 141.4(4) 1_556 . 2_555 N
Ho1 O3 Ho1 108.40(27) 1_556 . 2_655 N
Ho1 O3 Ho2 107.672(32) 1_556 . 101_545 N
Ho1 O3 Ho2 107.672(32) 1_556 . 103_555 N
Ho1 O3 Ho2 107.672(32) 2_655 . 101_545 N
Ho1 O3 Ho2 107.672(32) 2_655 . 103_555 N
Ho2 O3 Ho2 117.47(31) 101_545 . 103_555 N
Ho1 O4 Ho1 104.35(29) 1_556 . 2_655 N
Ho1 O4 Ho2 111.015(31) 1_556 . 1_555 N
Ho1 O4 Ho2 111.015(31) 1_556 . 3_555 N
Ho1 O4 Ho2 111.015(31) 2_655 . 1_555 N
Ho1 O4 Ho2 111.015(31) 2_655 . 3_555 N
Ho2 O4 Ho2 108.42(34) 1_555 . 3_555 N
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PR3TAO7_3+_PRISTINE__phase_1
_database_code_depnum_ccdc_archive 'CCDC 2251486'
loop_
_audit_author_name
_audit_author_address
'Igor Gussev'
;University of Tennessee, Knoxville
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_pd_block_id                     
2023-02-22T10:20|PR3TAO7_3+_PRISTINE__phase1|Igor||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-02-22T10:20|PR3TAO7_3+_PRISTINE__H_02|Igor|NOMAD
2023-02-22T10:20|PR3TAO7_3+_PRISTINE__H_03|Igor|NOMAD

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   Pr3TaO7_3+_Pristine_Cmcm
_cell_length_a                   10.98712(17)
_cell_length_b                   7.51112(13)
_cell_length_c                   7.67928(16)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     633.737(14)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z
3 +x,-y,+z+1/2
4 -x,-y,+z+1/2
-1 -x,-y,-z
-2 +x,-y,-z
-3 -x,+y,-z+1/2
-4 +x,+y,-z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,+z
103 +x+1/2,-y+1/2,+z+1/2
104 -x+1/2,-y+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,-z
-103 -x+1/2,+y+1/2,-z+1/2
-104 +x+1/2,+y+1/2,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Pr Pr1 0.0 0.5 0.0 1.0 Uiso 0.0086(5) 4
Pr Pr2 0.22948(16) 0.79428(21) 0.25 1.0 Uiso 0.00159(26) 8
Ta Ta1 0.0 0.0 0.0 1.0 Uiso 0.00077(24) 4
O O1 0.37393(11) 0.68544(14) 0.03476(15) 1.0 Uiso 0.00888(23) 16
O O2 0.13001(16) 0.52500(20) 0.25 1.0 Uiso 0.00322(24) 8
O O3 0.0 0.93319(28) 0.25 1.0 Uiso 0.0073(4) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
Pr 12.0
Ta 4.0
O 28.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'O7 Pr3 Ta'
_chemical_formula_weight         715.67
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 Pr1 3.83964(8) . 3_564 N
Pr1 Pr1 3.83964(8) . 3_565 N
Pr1 Pr2 3.8637(14) . 1_555 N
Pr1 Pr2 3.8637(14) . 2_555 N
Pr1 Pr2 3.8637(14) . 3_564 N
Pr1 Pr2 3.8637(14) . 4_564 N
Pr1 Pr2 3.8610(15) . 101_445 N
Pr1 Pr2 3.8610(15) . 102_545 N
Pr1 Pr2 3.8610(15) . 103_464 N
Pr1 Pr2 3.8610(15) . 104_564 N
Pr1 O1 2.7518(11) . 101_445 N
Pr1 O1 2.7518(11) . 102_545 N
Pr1 O1 2.7518(11) . -101_455 N
Pr1 O1 2.7518(11) . -102_355 N
Pr1 O2 2.4003(11) . 1_555 N
Pr1 O2 2.4003(11) . 2_555 N
Pr1 O2 2.4003(11) . 3_564 N
Pr1 O2 2.4003(11) . 4_564 N
Pr2 Pr1 3.8637(14) . 1_555 N
Pr2 Pr1 3.8637(14) . 3_565 N
Pr2 Pr1 3.8610(15) . 101_555 N
Pr2 Pr1 3.8610(15) . 103_565 N
Pr2 Pr2 3.7825(4) . 102_545 N
Pr2 Pr2 3.7825(4) . 102_555 N
Pr2 Pr2 3.9228(7) . 104_564 N
Pr2 Pr2 3.9228(7) . 104_565 N
Pr2 Ta1 3.5256(15) . 1_565 N
Pr2 Ta1 3.5256(15) . 3_565 N
Pr2 O1 2.4330(17) . 1_555 N
Pr2 O1 2.4330(17) . -4_555 N
Pr2 O1 2.4690(14) . 104_565 N
Pr2 O1 2.4690(14) . -101_455 N
Pr2 O2 2.2990(19) . 1_555 N
Pr2 O2 2.3209(24) . 102_555 N
Pr2 O3 2.7286(19) . 1_555 N
Ta1 Pr2 3.5256(15) . 1_545 N
Ta1 Pr2 3.5256(15) . 2_545 N
Ta1 Pr2 3.5256(15) . 3_564 N
Ta1 Pr2 3.5256(15) . 4_564 N
Ta1 O1 1.9824(11) . 101_445 N
Ta1 O1 1.9824(11) . 102_545 N
Ta1 O1 1.9824(11) . -101_445 N
Ta1 O1 1.9824(11) . -102_345 N
Ta1 O3 1.9843(5) . 1_545 N
Ta1 O3 1.9843(5) . 3_564 N
O1 Pr1 2.7518(11) . 101_555 N
O1 Pr2 2.4330(17) . 1_555 N
O1 Pr2 2.4690(14) . 104_564 N
O1 Ta1 1.9824(11) . 101_555 N
O2 Pr1 2.4003(11) . 1_555 N
O2 Pr1 2.4003(11) . 3_565 N
O2 Pr2 2.2990(19) . 1_555 N
O2 Pr2 2.3209(24) . 102_545 N
O3 Pr2 2.7286(19) . 1_555 N
O3 Pr2 2.7286(19) . 2_555 N
O3 Ta1 1.9843(5) . 1_565 N
O3 Ta1 1.9843(5) . 3_565 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pr1 O2 73.04(7) 1_555 . 2_555 N
O2 Pr1 O2 106.96(7) 1_555 . 3_564 N
O2 Pr1 O2 180.0 1_555 . 4_564 N
O2 Pr1 O2 180.0 2_555 . 3_564 N
O2 Pr1 O2 106.96(7) 2_555 . 4_564 N
O2 Pr1 O2 73.04(7) 3_564 . 4_564 N
O1 Pr2 O1 85.59(7) 1_555 . -4_446 N
O1 Pr2 O1 157.31(7) 1_555 . 104_565 N
O1 Pr2 O1 73.69(4) 1_555 . -101_455 N
O1 Pr2 O2 90.83(6) 1_555 . 1_555 N
O1 Pr2 O2 79.45(6) 1_555 . 102_555 N
O1 Pr2 O1 73.69(4) -4_446 . 104_565 N
O1 Pr2 O1 157.31(7) -4_446 . -101_455 N
O1 Pr2 O2 90.83(6) -4_445 . 1_555 N
O1 Pr2 O2 79.45(6) -4_445 . 102_555 N
O1 Pr2 O1 124.67(9) 104_565 . -101_455 N
O1 Pr2 O2 80.53(5) 104_565 . 1_555 N
O1 Pr2 O2 105.07(5) 104_565 . 102_555 N
O1 Pr2 O2 80.53(5) -101_454 . 1_555 N
O1 Pr2 O2 105.07(5) -101_454 . 102_555 N
O2 Pr2 O2 166.69(10) 1_555 . 102_555 N
O1 Ta1 O1 88.65(7) 101_445 . 102_545 N
O1 Ta1 O1 180.0 101_445 . -101_445 N
O1 Ta1 O1 91.35(7) 101_445 . -102_345 N
O1 Ta1 O3 92.72(6) 101_445 . 1_545 N
O1 Ta1 O3 87.28(6) 101_445 . 3_564 N
O1 Ta1 O1 91.35(7) 102_545 . -101_445 N
O1 Ta1 O1 180.0 102_545 . -102_345 N
O1 Ta1 O3 92.72(6) 102_545 . 1_545 N
O1 Ta1 O3 87.28(6) 102_545 . 3_564 N
O1 Ta1 O1 88.65(7) -101_445 . -102_345 N
O1 Ta1 O3 87.28(6) -101_444 . 1_545 N
O1 Ta1 O3 92.72(6) -101_444 . 3_564 N
O1 Ta1 O3 87.28(6) -102_344 . 1_545 N
O1 Ta1 O3 92.72(6) -102_344 . 3_564 N
O3 Ta1 O3 180.0 1_545 . 3_564 N
Pr2 O1 Pr2 106.31(4) 1_555 . 104_564 N
Pr2 O1 Ta1 141.57(6) 1_555 . 101_555 N
Pr2 O1 Ta1 104.22(6) 104_564 . 101_555 N
Pr1 O2 Pr1 106.23(7) 1_555 . 3_565 N
Pr1 O2 Pr2 110.59(5) 1_555 . 1_555 N
Pr1 O2 Pr2 109.72(5) 1_555 . 102_545 N
Pr1 O2 Pr2 110.59(5) 3_565 . 1_555 N
Pr1 O2 Pr2 109.72(5) 3_565 . 102_545 N
Pr2 O2 Pr2 109.92(7) 1_555 . 102_545 N
Ta1 O3 Ta1 150.70(12) 1_565 . 3_565 N
