# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Dy4O4Se3
_database_code_depnum_ccdc_archive 'CCDC 1037776'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_chemical_name_mineral           Dy4O4Se3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A m m a'
_symmetry_int_tables_number      63
_cell_length_a                   4.13520(17)
_cell_length_b                   3.83191(11)
_cell_length_c                   12.44548(47)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     197.207(12)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'-x+1/2, -y, z '
'-x+1/2, y, z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, -y, -z '
'x+1/2, y, -z '
'x, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_adp_type
Dy1 Dy+3 4 0.25 0 0.83524(10) 1 0.474(30) Biso
SE1 Se 4 0.25 0 0.52610(46) 0.3310(74) 2.18(25) Biso
SE2 Se 4 0 0 0.5 0.4204(82) 3.00(27) Biso
O1 O-2 4 0.25 0 0.25090(69) 1 1.00(22) Biso

####################################################################### 
# 
# 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_Er4O4Se3
_database_code_depnum_ccdc_archive 'CCDC 1037777'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_chemical_name_mineral           Er4O4Se3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A m m a'
_symmetry_int_tables_number      63
_cell_length_a                   4.09192(10)
_cell_length_b                   3.785841(62)
_cell_length_c                   12.34268(23)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     191.2051(67)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'-x+1/2, -y, z '
'-x+1/2, y, z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, -y, -z '
'x+1/2, y, -z '
'x, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Er1 Er+3 4 0.25 0 0.835600(86) 1 0.243(31)
SE1 Se 4 0.25 0 0.52395(39) 0.3837(70) 2.71(22)
SE2 Se 4 0 0 0.5 0.3720(69) 1.73(22)
O1 O-2 4 0.25 0 0.24230(52) 1 0.07(18)

####################################################################### 
# 
# 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_Eu4O4Se3
_database_code_depnum_ccdc_archive 'CCDC 1037778'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_audit_creation_date             13-10-03
_audit_creation_method           CRYSTALS_ver_14.23

_cell_length_a                   8.3925(17)
_cell_length_b                   7.7949(16)
_cell_length_c                   12.618(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.35(3)
_cell_angle_gamma                90
_cell_volume                     825.2(3)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Eu -0.1578 3.6682 24.6274 2.3879 19.0886 0.1942 13.7603 13.7546 2.9227 123.1740
2.5745 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = Eu4 O4 Se3 
# Dc =      7.31 Fooo =   1544.00 Mu =    431.70 M =    908.72
# Found Formula = Eu4 O4 Se3 
# Dc =      7.31 FOOO =   1544.00 Mu =    431.70 M =    908.72

_chemical_formula_sum            'Eu4 O4 Se3'
_chemical_formula_moiety         'Eu4 O4 Se3'
_chemical_formula_weight         908.72

_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    7.314
# Non-dispersive F(000): 
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    43.170

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_T_max  1.0000
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_ambient_temperature      293
_diffrn_reflns_number            3945
_reflns_number_total             1681
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1681 
# Theoretical number of reflections is about 3382 


_diffrn_reflns_theta_min         1.614
_diffrn_reflns_theta_max         26.396
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        26.396
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              15

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -6.06
_refine_diff_density_max         5.01


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     0
_refine_ls_number_parameters     46
_oxford_refine_ls_R_factor_ref   0.0629
_refine_ls_wR_factor_ref         0.1719
_refine_ls_goodness_of_fit_ref   1.2695
_refine_ls_shift/su_max          0.0001963
_refine_ls_shift/su_mean         0.0000164


# The values computed from all data 
_oxford_reflns_number_all        3919
_refine_ls_R_factor_all          0.1802
_refine_ls_wR_factor_all         0.3242

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1530
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_gt          0.1854

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 0.00P] 
 ,where P=p(6)*max(Fo²,0) + (1-p(6))Fc² 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Eu1 Eu 0.1141(3) 0.3660(6) 0.40797(15) 0.0034(5) 1.0000 Uiso . . . . . .
Eu2 Eu 0.3710(3) 0.1182(7) 0.58242(14) 0.0036(6) 1.0000 Uiso . . . . . .
Eu3 Eu 0.1141(3) -0.1306(7) 0.40870(15) 0.0035(5) 1.0000 Uiso . . . . . .
Eu4 Eu 0.3713(3) -0.3782(7) 0.57970(14) 0.0041(5) 1.0000 Uiso . . . . . .
Se5 Se 0.2331(4) -0.6233(12) 0.7402(3) 0.0057(8) 1.0000 Uiso . . . . . .
Se6 Se 0.5252(4) -0.6226(14) 0.7423(3) 0.0048(8) 1.0000 Uiso . . . . . .
Se7 Se 0.1230(5) -0.1287(11) 0.7214(3) 0.0045(8) 1.0000 Uiso . . . . . .
O8 O 0.372(3) -0.101(4) 0.4833(19) 0.000(7) 1.0000 Uiso . . . . . .
O9 O 0.120(3) -0.391(6) 0.4981(19) 0.005(7) 1.0000 Uiso . . . . . .
O10 O 0.375(3) -0.612(6) 0.4842(18) 0.002(6) 1.0000 Uiso . . . . . .
O11 O 0.120(3) 0.116(7) 0.5046(19) 0.004(6) 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.08922(9)

loop_
_oxford_twin_element_scale_factors
0.585(3)
0.415(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Eu1 . Se7 2_556 3.146(7) yes
Eu1 . Se7 4_554 3.122(7) yes
Eu1 . Se5 4_544 3.027(7) yes
Eu1 . Eu1 2_566 3.693(7) yes
Eu1 . O10 1_565 2.38(3) yes
Eu1 . O9 2_556 2.33(3) yes
Eu1 . Eu4 1_565 3.621(5) yes
Eu1 . Se5 2_556 3.968(6) yes
Eu1 . Eu3 2_556 3.549(5) yes
Eu1 . O9 1_565 2.21(4) yes
Eu1 . Eu2 . 3.606(5) yes
Eu1 . O11 . 2.30(5) yes
Eu2 . Se6 1_565 3.115(9) yes
Eu2 . Se5 1_565 3.077(7) yes
Eu2 . Se6 3_656 3.014(9) yes
Eu2 . O10 1_565 2.44(4) yes
Eu2 . O8 2_656 2.33(3) yes
Eu2 . Eu4 2_656 3.630(6) yes
Eu2 . Eu2 2_656 3.553(7) yes
Eu2 . Eu3 . 3.604(5) yes
Eu2 . Se7 . 3.359(7) yes
Eu2 . O8 . 2.11(3) yes
Eu2 . O11 . 2.30(3) yes
Eu3 . Se7 2_556 3.254(7) yes
Eu3 . Se5 4_544 3.088(7) yes
Eu3 . Se7 4_544 3.020(7) yes
Eu3 . Eu3 2_556 3.651(7) yes
Eu3 . Se5 2_546 3.930(6) yes
Eu3 . O11 2_556 2.27(3) yes
Eu3 . Eu4 . 3.581(5) yes
Eu3 . O8 . 2.35(3) yes
Eu3 . O9 . 2.32(4) yes
Eu3 . O11 . 2.27(5) yes
Eu4 . Se6 3_656 3.111(9) yes
Eu4 . O10 2_646 2.29(3) yes
Eu4 . Eu4 2_646 3.539(7) yes
Eu4 . Se5 . 3.034(7) yes
Eu4 . Se6 . 3.063(9) yes
Eu4 . Se7 . 3.391(7) yes
Eu4 . O8 . 2.48(3) yes
Eu4 . O9 . 2.33(3) yes
Eu4 . O10 . 2.18(4) yes
Se5 . Se7 3_546 3.039(5) yes
Se5 . Se6 . 2.451(5) yes
Se6 . Se7 3_646 2.978(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se7 2_556 Eu1 . Se7 4_554 91.16(8) yes
Se7 2_556 Eu1 . Se5 4_544 58.95(13) yes
Se7 4_554 Eu1 . Se5 4_544 82.4(2) yes
Se7 2_556 Eu1 . Eu1 2_566 109.14(13) yes
Se7 4_554 Eu1 . Eu1 2_566 97.2(2) yes
Se5 4_544 Eu1 . Eu1 2_566 168.01(15) yes
Se7 2_556 Eu1 . O10 1_565 144.9(10) yes
Se7 4_554 Eu1 . O10 1_565 102.6(8) yes
Se5 4_544 Eu1 . O10 1_565 90.7(8) yes
Eu1 2_566 Eu1 . O10 1_565 101.0(8) yes
Se7 2_556 Eu1 . O9 2_556 77.5(9) yes
Se7 4_554 Eu1 . O9 2_556 111.3(9) yes
Se5 4_544 Eu1 . O9 2_556 134.9(10) yes
Eu1 2_566 Eu1 . O9 2_556 34.4(11) yes
O10 1_565 Eu1 . O9 2_556 124.7(9) yes
Se7 2_556 Eu1 . Eu4 1_565 174.51(14) yes
Se7 4_554 Eu1 . Eu4 1_565 93.76(18) yes
Se5 4_544 Eu1 . Eu4 1_565 124.14(12) yes
Eu1 2_566 Eu1 . Eu4 1_565 67.84(11) yes
O10 1_565 Eu1 . Eu4 1_565 35.6(10) yes
Se7 2_556 Eu1 . Se5 2_556 66.7(2) yes
Se7 4_554 Eu1 . Se5 2_556 48.98(11) yes
Se5 4_544 Eu1 . Se5 2_556 103.71(8) yes
Eu1 2_566 Eu1 . Se5 2_556 67.93(12) yes
O10 1_565 Eu1 . Se5 2_556 144.3(11) yes
Se7 2_556 Eu1 . Eu3 2_556 71.92(14) yes
Se7 4_554 Eu1 . Eu3 2_556 148.57(13) yes
Se5 4_544 Eu1 . Eu3 2_556 108.9(2) yes
Eu1 2_566 Eu1 . Eu3 2_556 65.58(7) yes
O10 1_565 Eu1 . Eu3 2_556 106.3(7) yes
Se7 2_556 Eu1 . O9 1_565 141.1(8) yes
Se7 4_554 Eu1 . O9 1_565 80.0(9) yes
Se5 4_544 Eu1 . O9 1_565 153.2(8) yes
Eu1 2_566 Eu1 . O9 1_565 36.6(8) yes
O10 1_565 Eu1 . O9 1_565 73.7(13) yes
Se7 2_556 Eu1 . Eu2 . 111.3(2) yes
Se7 4_554 Eu1 . Eu2 . 141.92(12) yes
Se5 4_544 Eu1 . Eu2 . 83.68(15) yes
Eu1 2_566 Eu1 . Eu2 . 103.34(9) yes
O10 1_565 Eu1 . Eu2 . 42.3(10) yes
Se7 2_556 Eu1 . O11 . 77.4(8) yes
Se7 4_554 Eu1 . O11 . 162.8(9) yes
Se5 4_544 Eu1 . O11 . 80.6(9) yes
Eu1 2_566 Eu1 . O11 . 98.7(8) yes
O10 1_565 Eu1 . O11 . 80.8(12) yes
O9 2_556 Eu1 . Eu4 1_565 98.5(8) yes
O9 2_556 Eu1 . Se5 2_556 65.0(8) yes
Eu4 1_565 Eu1 . Se5 2_556 115.11(18) yes
O9 2_556 Eu1 . Eu3 2_556 40.3(11) yes
Eu4 1_565 Eu1 . Eu3 2_556 102.59(8) yes
Se5 2_556 Eu1 . Eu3 2_556 99.59(10) yes
O9 2_556 Eu1 . O9 1_565 71.0(16) yes
Eu4 1_565 Eu1 . O9 1_565 38.2(8) yes
Se5 2_556 Eu1 . O9 1_565 79.5(8) yes
Eu3 2_556 Eu1 . O9 1_565 96.5(8) yes
O9 2_556 Eu1 . Eu2 . 103.6(8) yes
Eu4 1_565 Eu1 . Eu2 . 65.81(7) yes
Se5 2_556 Eu1 . Eu2 . 168.53(9) yes
Eu3 2_556 Eu1 . Eu2 . 69.46(10) yes
O9 1_565 Eu1 . Eu2 . 98.0(8) yes
O9 2_556 Eu1 . O11 . 79.0(14) yes
Eu4 1_565 Eu1 . O11 . 98.4(8) yes
Se5 2_556 Eu1 . O11 . 133.2(7) yes
Eu3 2_556 Eu1 . O11 . 38.8(7) yes
O9 1_565 Eu1 . O11 . 117.0(9) yes
Eu2 . Eu1 . O11 . 38.5(7) yes
Se6 1_565 Eu2 . Se5 1_565 46.63(12) yes
Se6 1_565 Eu2 . Se6 3_656 79.64(5) yes
Se5 1_565 Eu2 . Se6 3_656 92.3(2) yes
Se6 1_565 Eu2 . O10 1_565 76.0(7) yes
Se5 1_565 Eu2 . O10 1_565 76.9(7) yes
Se6 3_656 Eu2 . O10 1_565 154.3(7) yes
Se6 1_565 Eu2 . O8 2_656 84.0(7) yes
Se5 1_565 Eu2 . O8 2_656 129.3(8) yes
Se6 3_656 Eu2 . O8 2_656 88.3(7) yes
O10 1_565 Eu2 . O8 2_656 81.1(11) yes
Se6 1_565 Eu2 . Eu4 2_656 76.05(18) yes
Se5 1_565 Eu2 . Eu4 2_656 103.7(2) yes
Se6 3_656 Eu2 . Eu4 2_656 126.55(11) yes
O10 1_565 Eu2 . Eu4 2_656 38.5(7) yes
O8 2_656 Eu2 . Eu4 2_656 42.6(8) yes
Se6 1_565 Eu2 . Eu1 . 106.3(2) yes
Se5 1_565 Eu2 . Eu1 . 79.36(14) yes
Se6 3_656 Eu2 . Eu1 . 160.05(12) yes
O10 1_565 Eu2 . Eu1 . 41.0(7) yes
O8 2_656 Eu2 . Eu1 . 111.0(7) yes
Se6 1_565 Eu2 . Eu2 2_656 117.77(14) yes
Se5 1_565 Eu2 . Eu2 2_656 164.15(19) yes
Se6 3_656 Eu2 . Eu2 2_656 86.4(2) yes
O10 1_565 Eu2 . Eu2 2_656 97.7(7) yes
O8 2_656 Eu2 . Eu2 2_656 34.9(8) yes
Se6 1_565 Eu2 . Eu3 . 167.49(18) yes
Se5 1_565 Eu2 . Eu3 . 121.12(12) yes
Se6 3_656 Eu2 . Eu3 . 105.6(2) yes
O10 1_565 Eu2 . Eu3 . 99.9(7) yes
O8 2_656 Eu2 . Eu3 . 107.2(7) yes
Se6 1_565 Eu2 . Se7 . 106.65(16) yes
Se5 1_565 Eu2 . Se7 . 77.9(2) yes
Se6 3_656 Eu2 . Se7 . 55.39(14) yes
O10 1_565 Eu2 . Se7 . 140.8(7) yes
O8 2_656 Eu2 . Se7 . 137.8(8) yes
Se6 1_565 Eu2 . O8 . 153.9(8) yes
Se5 1_565 Eu2 . O8 . 156.6(8) yes
Se6 3_656 Eu2 . O8 . 85.8(8) yes
O10 1_565 Eu2 . O8 . 113.2(9) yes
O8 2_656 Eu2 . O8 . 74.0(13) yes
Se6 1_565 Eu2 . O11 . 130.0(12) yes
Se5 1_565 Eu2 . O11 . 85.8(10) yes
Se6 3_656 Eu2 . O11 . 123.6(11) yes
O10 1_565 Eu2 . O11 . 79.4(14) yes
O8 2_656 Eu2 . O11 . 133.8(9) yes
Eu4 2_656 Eu2 . Eu1 . 73.29(12) yes
Eu4 2_656 Eu2 . Eu2 2_656 65.18(8) yes
Eu1 . Eu2 . Eu2 2_656 106.52(9) yes
Eu4 2_656 Eu2 . Eu3 . 108.27(7) yes
Eu1 . Eu2 . Eu3 . 64.94(7) yes
Eu2 2_656 Eu2 . Eu3 . 74.27(13) yes
Eu4 2_656 Eu2 . Se7 . 177.16(11) yes
Eu1 . Eu2 . Se7 . 104.88(11) yes
Eu2 2_656 Eu2 . Se7 . 113.7(3) yes
Eu3 . Eu2 . Se7 . 68.91(12) yes
Eu4 2_656 Eu2 . O8 . 96.1(8) yes
Eu1 . Eu2 . O8 . 94.7(8) yes
Eu2 2_656 Eu2 . O8 . 39.1(8) yes
Eu3 . Eu2 . O8 . 38.5(8) yes
Se7 . Eu2 . O8 . 81.9(8) yes
Eu4 2_656 Eu2 . O11 . 108.4(9) yes
Eu1 . Eu2 . O11 . 38.4(12) yes
Eu2 2_656 Eu2 . O11 . 108.1(9) yes
Eu3 . Eu2 . O11 . 37.7(12) yes
Se7 . Eu2 . O11 . 69.3(9) yes
O8 . Eu2 . O11 . 76.0(14) yes
Se7 2_556 Eu3 . Se5 4_544 57.19(13) yes
Se7 2_556 Eu3 . Se7 4_544 90.98(8) yes
Se5 4_544 Eu3 . Se7 4_544 81.1(2) yes
Se7 2_556 Eu3 . Eu3 2_556 69.42(15) yes
Se5 4_544 Eu3 . Eu3 2_556 105.1(2) yes
Se7 4_544 Eu3 . Eu3 2_556 149.68(14) yes
Se7 2_556 Eu3 . Se5 2_546 67.9(2) yes
Se5 4_544 Eu3 . Se5 2_546 103.40(8) yes
Se7 4_544 Eu3 . Se5 2_546 49.77(11) yes
Eu3 2_556 Eu3 . Se5 2_546 100.36(12) yes
Se7 2_556 Eu3 . Eu2 . 108.8(2) yes
Se5 4_544 Eu3 . Eu2 . 82.86(15) yes
Se7 4_544 Eu3 . Eu2 . 141.71(13) yes
Eu3 2_556 Eu3 . Eu2 . 68.37(11) yes
Se5 2_546 Eu3 . Eu2 . 168.40(10) yes
Se7 2_556 Eu3 . O11 2_556 71.7(10) yes
Se5 4_544 Eu3 . O11 2_556 126.6(11) yes
Se7 4_544 Eu3 . O11 2_556 116.5(10) yes
Eu3 2_556 Eu3 . O11 2_556 36.5(12) yes
Se5 2_546 Eu3 . O11 2_556 67.4(9) yes
Se7 2_556 Eu3 . Eu1 2_556 108.49(11) yes
Se5 4_544 Eu3 . Eu1 2_556 165.57(17) yes
Se7 4_544 Eu3 . Eu1 2_556 102.3(2) yes
Eu3 2_556 Eu3 . Eu1 2_556 65.02(7) yes
Se5 2_546 Eu3 . Eu1 2_556 69.73(11) yes
Se7 2_556 Eu3 . Eu4 . 172.65(17) yes
Se5 4_544 Eu3 . Eu4 . 124.08(11) yes
Se7 4_544 Eu3 . Eu4 . 96.37(18) yes
Eu3 2_556 Eu3 . Eu4 . 103.77(9) yes
Se5 2_546 Eu3 . Eu4 . 117.03(19) yes
Se7 2_556 Eu3 . O8 . 133.3(9) yes
Se5 4_544 Eu3 . O8 . 84.4(7) yes
Se7 4_544 Eu3 . O8 . 109.6(7) yes
Eu3 2_556 Eu3 . O8 . 100.6(7) yes
Se5 2_546 Eu3 . O8 . 154.8(8) yes
Se7 2_556 Eu3 . O9 . 142.6(8) yes
Se5 4_544 Eu3 . O9 . 153.0(8) yes
Se7 4_544 Eu3 . O9 . 80.5(8) yes
Eu3 2_556 Eu3 . O9 . 100.8(7) yes
Se5 2_546 Eu3 . O9 . 79.2(8) yes
Se7 2_556 Eu3 . O11 . 75.4(9) yes
Se5 4_544 Eu3 . O11 . 79.7(9) yes
Se7 4_544 Eu3 . O11 . 160.4(9) yes
Eu3 2_556 Eu3 . O11 . 36.6(7) yes
Se5 2_546 Eu3 . O11 . 132.4(7) yes
Eu2 . Eu3 . O11 2_556 101.0(9) yes
Eu2 . Eu3 . Eu1 2_556 101.90(8) yes
O11 2_556 Eu3 . Eu1 2_556 39.4(12) yes
Eu2 . Eu3 . Eu4 . 65.17(7) yes
O11 2_556 Eu3 . Eu4 . 104.6(9) yes
Eu1 2_556 Eu3 . Eu4 . 69.85(11) yes
Eu2 . Eu3 . O8 . 34.0(8) yes
O11 2_556 Eu3 . O8 . 126.8(9) yes
Eu1 2_556 Eu3 . O8 . 107.2(7) yes
Eu4 . Eu3 . O8 . 43.6(8) yes
Eu2 . Eu3 . O9 . 99.8(8) yes
O11 2_556 Eu3 . O9 . 79.6(15) yes
Eu1 2_556 Eu3 . O9 . 40.3(7) yes
Eu4 . Eu3 . O9 . 39.7(7) yes
O8 . Eu3 . O9 . 83.3(11) yes
Eu2 . Eu3 . O11 . 38.3(7) yes
O11 2_556 Eu3 . O11 . 73.0(16) yes
Eu1 2_556 Eu3 . O11 . 95.5(8) yes
Eu4 . Eu3 . O11 . 97.5(8) yes
O8 . Eu3 . O11 . 72.2(11) yes
O9 . Eu3 . O11 . 118.8(9) yes
Se6 3_656 Eu4 . Eu2 2_656 83.7(2) yes
Se6 3_656 Eu4 . Eu1 1_545 159.59(12) yes
Eu2 2_656 Eu4 . Eu1 1_545 108.95(7) yes
Se6 3_656 Eu4 . O10 2_646 91.8(8) yes
Eu2 2_656 Eu4 . O10 2_646 41.6(10) yes
Eu1 1_545 Eu4 . O10 2_646 108.4(8) yes
Se6 3_656 Eu4 . Eu3 . 104.1(2) yes
Eu2 2_656 Eu4 . Eu3 . 73.63(12) yes
Eu1 1_545 Eu4 . Eu3 . 66.04(7) yes
O10 2_646 Eu4 . Eu3 . 111.0(8) yes
Se6 3_656 Eu4 . Eu4 2_646 126.18(13) yes
Eu2 2_656 Eu4 . Eu4 2_646 66.39(8) yes
Eu1 1_545 Eu4 . Eu4 2_646 74.19(13) yes
O10 2_646 Eu4 . Eu4 2_646 36.7(10) yes
Eu3 . Eu4 . Eu4 2_646 108.31(9) yes
Se6 3_656 Eu4 . Se5 . 91.5(2) yes
Eu2 2_656 Eu4 . Se5 . 165.89(12) yes
Eu1 1_545 Eu4 . Se5 . 79.67(15) yes
O10 2_646 Eu4 . Se5 . 125.8(9) yes
Eu3 . Eu4 . Se5 . 120.46(11) yes
Se6 3_656 Eu4 . Se6 . 78.97(5) yes
Eu2 2_656 Eu4 . Se6 . 118.51(11) yes
Eu1 1_545 Eu4 . Se6 . 107.1(2) yes
O10 2_646 Eu4 . Se6 . 80.4(8) yes
Eu3 . Eu4 . Se6 . 167.85(15) yes
Se6 3_656 Eu4 . Se7 . 54.30(13) yes
Eu2 2_656 Eu4 . Se7 . 111.0(2) yes
Eu1 1_545 Eu4 . Se7 . 105.45(11) yes
O10 2_646 Eu4 . Se7 . 142.4(10) yes
Eu3 . Eu4 . Se7 . 68.86(12) yes
Se6 3_656 Eu4 . O8 . 78.0(7) yes
Eu2 2_656 Eu4 . O8 . 39.5(7) yes
Eu1 1_545 Eu4 . O8 . 101.3(6) yes
O10 2_646 Eu4 . O8 . 81.1(12) yes
Eu3 . Eu4 . O8 . 40.8(7) yes
Se6 3_656 Eu4 . O9 . 125.6(10) yes
Eu2 2_656 Eu4 . O9 . 108.7(9) yes
Eu1 1_545 Eu4 . O9 . 35.9(11) yes
O10 2_646 Eu4 . O9 . 132.9(9) yes
Eu3 . Eu4 . O9 . 39.6(11) yes
Se6 3_656 Eu4 . O10 . 157.6(8) yes
Eu2 2_656 Eu4 . O10 . 97.9(8) yes
Eu1 1_545 Eu4 . O10 . 39.4(7) yes
O10 2_646 Eu4 . O10 . 75.5(14) yes
Eu3 . Eu4 . O10 . 97.7(8) yes
Eu4 2_646 Eu4 . Se5 . 106.8(3) yes
Eu4 2_646 Eu4 . Se6 . 78.08(19) yes
Se5 . Eu4 . Se6 . 47.41(13) yes
Eu4 2_646 Eu4 . Se7 . 176.8(2) yes
Se5 . Eu4 . Se7 . 76.1(2) yes
Se6 . Eu4 . Se7 . 104.96(16) yes
Eu4 2_646 Eu4 . O8 . 100.4(6) yes
Se5 . Eu4 . O8 . 151.8(7) yes
Se6 . Eu4 . O8 . 149.8(7) yes
Se7 . Eu4 . O8 . 76.5(7) yes
Eu4 2_646 Eu4 . O9 . 106.5(9) yes
Se5 . Eu4 . O9 . 84.9(9) yes
Se6 . Eu4 . O9 . 129.2(11) yes
Se7 . Eu4 . O9 . 72.4(9) yes
O8 . Eu4 . O9 . 80.5(13) yes
Eu4 2_646 Eu4 . O10 . 38.9(8) yes
Se5 . Eu4 . O10 . 81.7(9) yes
Se6 . Eu4 . O10 . 80.8(9) yes
Se7 . Eu4 . O10 . 141.9(8) yes
O8 . Eu4 . O10 . 117.1(9) yes
O9 . Eu4 . O10 . 75.2(13) yes
Eu3 4_545 Se5 . Eu2 1_545 176.09(16) yes
Eu3 4_545 Se5 . Eu4 . 101.0(3) yes
Eu2 1_545 Se5 . Eu4 . 79.93(11) yes
Eu3 4_545 Se5 . Eu1 4_545 78.55(10) yes
Eu2 1_545 Se5 . Eu1 4_545 100.3(3) yes
Eu4 . Se5 . Eu1 4_545 176.49(14) yes
Eu3 4_545 Se5 . Se7 3_546 64.15(19) yes
Eu2 1_545 Se5 . Se7 3_546 118.7(3) yes
Eu4 . Se5 . Se7 3_546 120.5(3) yes
Eu1 4_545 Se5 . Se7 3_546 62.48(18) yes
Eu3 4_545 Se5 . Eu3 2_546 113.20(11) yes
Eu2 1_545 Se5 . Eu3 2_546 69.95(14) yes
Eu4 . Se5 . Eu3 2_546 106.22(11) yes
Eu1 4_545 Se5 . Eu3 2_546 77.06(16) yes
Se7 3_546 Se5 . Eu3 2_546 49.35(17) yes
Eu3 4_545 Se5 . Eu1 2_556 75.81(16) yes
Eu2 1_545 Se5 . Eu1 2_556 108.03(11) yes
Eu4 . Se5 . Eu1 2_556 69.86(14) yes
Eu1 4_545 Se5 . Eu1 2_556 113.25(11) yes
Se7 3_546 Se5 . Eu1 2_556 50.82(17) yes
Eu3 4_545 Se5 . Se6 . 109.3(3) yes
Eu2 1_545 Se5 . Se6 . 67.5(3) yes
Eu4 . Se5 . Se6 . 66.9(3) yes
Eu1 4_545 Se5 . Se6 . 109.9(3) yes
Se7 3_546 Se5 . Se6 . 170.2(2) yes
Eu3 2_546 Se5 . Eu1 2_556 59.58(7) yes
Eu3 2_546 Se5 . Se6 . 137.4(4) yes
Eu1 2_556 Se5 . Se6 . 136.7(4) yes
Se5 . Se6 . Eu2 1_545 65.9(3) yes
Se5 . Se6 . Eu4 3_646 105.6(3) yes
Eu2 1_545 Se6 . Eu4 3_646 99.0(4) yes
Se5 . Se6 . Eu4 . 65.7(3) yes
Eu2 1_545 Se6 . Eu4 . 78.90(11) yes
Eu4 3_646 Se6 . Eu4 . 171.17(15) yes
Se5 . Se6 . Se7 3_646 171.7(2) yes
Eu2 1_545 Se6 . Se7 3_646 119.0(3) yes
Eu4 3_646 Se6 . Se7 3_646 67.66(19) yes
Eu4 . Se6 . Se7 3_646 120.9(3) yes
Se5 . Se6 . Eu2 3_646 106.3(3) yes
Eu2 1_545 Se6 . Eu2 3_646 171.00(16) yes
Eu4 3_646 Se6 . Eu2 3_646 78.35(11) yes
Eu4 . Se6 . Eu2 3_646 102.4(4) yes
Se7 3_646 Se6 . Eu2 3_646 68.21(19) yes
Eu4 . Se7 . Eu2 . 69.95(10) yes
Eu4 . Se7 . Eu3 2_556 117.79(12) yes
Eu2 . Se7 . Eu3 2_556 76.10(17) yes
Eu4 . Se7 . Eu1 2_556 77.18(17) yes
Eu2 . Se7 . Eu1 2_556 117.26(13) yes
Eu3 2_556 Se7 . Eu1 2_556 74.42(10) yes
Eu4 . Se7 . Eu1 4_555 143.08(15) yes
Eu2 . Se7 . Eu1 4_555 92.5(2) yes
Eu3 2_556 Se7 . Eu1 4_555 87.0(2) yes
Eu1 2_556 Se7 . Eu1 4_555 138.69(15) yes
Eu4 . Se7 . Se6 3_656 58.0(2) yes
Eu2 . Se7 . Se6 3_656 56.4(2) yes
Eu3 2_556 Se7 . Se6 3_656 131.3(3) yes
Eu1 2_556 Se7 . Se6 3_656 134.6(3) yes
Eu1 4_555 Se7 . Se6 3_656 85.1(2) yes
Eu4 . Se7 . Eu3 4_545 94.8(2) yes
Eu2 . Se7 . Eu3 4_545 142.33(15) yes
Eu3 2_556 Se7 . Eu3 4_545 139.02(15) yes
Eu1 2_556 Se7 . Eu3 4_545 90.8(2) yes
Eu1 4_555 Se7 . Eu3 4_545 79.41(10) yes
Eu4 . Se7 . Se5 3_556 135.3(3) yes
Eu2 . Se7 . Se5 3_556 134.3(3) yes
Eu3 2_556 Se7 . Se5 3_556 58.66(19) yes
Eu1 2_556 Se7 . Se5 3_556 58.57(19) yes
Eu1 4_555 Se7 . Se5 3_556 80.2(2) yes
Se6 3_656 Se7 . Eu3 4_545 86.1(2) yes
Se6 3_656 Se7 . Se5 3_556 161.90(16) yes
Eu3 4_545 Se7 . Se5 3_556 80.9(2) yes
Eu4 . O8 . Eu3 . 95.5(11) yes
Eu4 . O8 . Eu2 2_656 97.8(11) yes
Eu3 . O8 . Eu2 2_656 134.6(11) yes
Eu4 . O8 . Eu2 . 114.4(10) yes
Eu3 . O8 . Eu2 . 107.4(13) yes
Eu2 2_656 O8 . Eu2 . 106.0(13) yes
Eu1 2_556 O9 . Eu4 . 122.6(11) yes
Eu1 2_556 O9 . Eu3 . 99.4(15) yes
Eu4 . O9 . Eu3 . 100.7(15) yes
Eu1 2_556 O9 . Eu1 1_545 109.0(16) yes
Eu4 . O9 . Eu1 1_545 106.0(15) yes
Eu3 . O9 . Eu1 1_545 120.0(11) yes
Eu2 1_545 O10 . Eu1 1_545 96.7(13) yes
Eu2 1_545 O10 . Eu4 2_646 100.0(13) yes
Eu1 1_545 O10 . Eu4 2_646 135.1(11) yes
Eu2 1_545 O10 . Eu4 . 115.9(10) yes
Eu1 1_545 O10 . Eu4 . 105.0(14) yes
Eu4 2_646 O10 . Eu4 . 104.5(14) yes
Eu2 . O11 . Eu1 . 103.1(16) yes
Eu2 . O11 . Eu3 2_556 125.9(10) yes
Eu1 . O11 . Eu3 2_556 101.8(17) yes
Eu2 . O11 . Eu3 . 104.0(17) yes
Eu1 . O11 . Eu3 . 115.8(10) yes
Eu3 2_556 O11 . Eu3 . 107.0(16) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 03/10/13 at 11:33:04
#
#LIST     12                                                                    
BLOCK SCALE X'S, U[ISO] 
SUMFIX ELEMENT SCALES 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 03/10/13 at 11:33:04
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 2 3 x .
####################################################################### 
# 
# 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_Gd4O4Se3
_database_code_depnum_ccdc_archive 'CCDC 1037779'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_chemical_name_mineral           Gd4O4Se3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_symmetry_int_tables_number      12
_cell_length_a                   4.17383(17)
_cell_length_b                   3.88081(11)
_cell_length_c                   12.60505(39)
_cell_angle_alpha                90
_cell_angle_beta                 90.9837(25)
_cell_angle_gamma                90
_cell_volume                     204.145(12)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'x, -y, z '
'-x, -y, -z '
'x, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Gd1 Gd 4 0.24387(33) 0 0.663900(88) 1 0.437(23)
SE1 Se 2 0.5 0 0 0.4745(78) 0.94(18)
SE2 Se 2 0 0 0 0.334(12) 0.01(28)
Se3 Se 4 0.2086(21) 0 -0.02257(33) 0.3640(72) 0.83(17)
O2 O 4 0.2568(25) 0 0.25471(62) 1 0.64(19)

####################################################################### 
# 
# 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_Ho4O4Se3
_database_code_depnum_ccdc_archive 'CCDC 1037780'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_chemical_name_mineral           Ho4O4Se3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A m m a'
_symmetry_int_tables_number      63
_cell_length_a                   4.11261(16)
_cell_length_b                   3.80728(11)
_cell_length_c                   12.40207(42)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     194.190(11)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'-x+1/2, -y, z '
'-x+1/2, y, z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, -y, -z '
'x+1/2, y, -z '
'x, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ho1 Ho+3 4 0.25 0 0.835420(96) 1 1.025(28)
SE1 Se 4 0.25 0 0.52397(36) 0.3785(66) 3.84(23)
SE2 Se 4 0 0 0.5 0.3548(64) 1.72(21)
O1 O-2 4 0.25 0 0.24857(62) 1 3.01(21)


####################################################################### 
# 
# 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_Tb4O4Se3
_database_code_depnum_ccdc_archive 'CCDC 1037781'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_chemical_name_mineral           Tb4O4Se3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_symmetry_int_tables_number      12
_cell_length_a                   4.15618(18)
_cell_length_b                   3.85822(11)
_cell_length_c                   12.50279(42)
_cell_angle_alpha                90
_cell_angle_beta                 91.0166(28)
_cell_angle_gamma                90
_cell_volume                     200.457(12)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'x, -y, z '
'-x, -y, -z '
'x, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Tb1 Tb 4 0.24497(36) 0 0.664440(95) 1 1.016(23)
SE1 Se 2 0.5 0 0 0.4780(94) 2.84(25)
SE2 Se 2 0 0 0 0.310(14) 0.23(33)
Se3 Se 4 0.2121(29) 0 -0.02700(44) 0.3598(78) 2.79(22)
O2 O 4 0.2512(27) 0 0.25428(71) 1 2.19(23)

####################################################################### 
# 
# 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_Y4O4Se3
_database_code_depnum_ccdc_archive 'CCDC 1037782'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_chemical_name_mineral           Y4O4Se3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A m m a'
_symmetry_int_tables_number      63
_cell_length_a                   4.120559(57)
_cell_length_b                   3.814740(37)
_cell_length_c                   12.42119(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     195.2470(39)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'-x+1/2, -y, z '
'-x+1/2, y, z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, -y, -z '
'x+1/2, y, -z '
'x, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Y1 Y 4 0.25 0 0.834220(37) 1 0.6799(89)
SE1 Se 4 0.25 0 0.52212(12) 0.3352(18) 2.180(56)
SE2 Se 4 0 0 0.5 0.3722(17) 1.638(45)
O1 O 4 0.25 0 0.24332(17) 1 0.183(51)


####################################################################### 
# 
# 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_Yb4O4Se3
_database_code_depnum_ccdc_archive 'CCDC 1037783'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_chemical_name_mineral           Yb4O4Se3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A m m a'
_symmetry_int_tables_number      63
_cell_length_a                   4.05655(12)
_cell_length_b                   3.747345(91)
_cell_length_c                   12.21015(40)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     185.6103(94)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'-x+1/2, -y, z '
'-x+1/2, y, z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, -y, -z '
'x+1/2, y, -z '
'x, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Yb1 Yb+3 4 0.25 0 0.83576(11) 1 1.139(31)
SE1 Se 4 0.25 0 0.52201(51) 0.3452(77) 2.30(26)
SE2 Se 4 0 0 0.5 0.3598(86) 2.30(29)
O1 O-2 4 0.25 0 0.24180(79) 1 1.99(27)

