# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Ho2Pd1-3Ge2-7
_database_code_depnum_ccdc_archive 'CCDC 2094797'
loop_
_audit_author_name
_audit_author_address
'Michal J. Winiarski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ho1 Pd0.65 Ge1.35'
_chemical_formula_weight         332.13
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ho 26.90490 2.07051 17.29400 0.19794 14.55830 11.44070 3.63837 92.65660 4.56796
-12.25500 3.70400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
pd 19.33190 0.69866 15.50170 7.98929 5.29537 25.20520 0.60584 76.89860 5.26593
-0.05900 3.93400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ge 16.08160 2.85090 6.37470 0.25160 3.70680 11.44680 3.68300 54.76250 2.13130
-1.16300 0.88600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x-y,x,z
-y,-x,-z
-y,x-y,z
x-y,-y,-z
-x,-y,z
x,x-y,-z
-x+y,y,-z
y,-x+y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z
y,x,z
y,-x+y,-z
-x+y,y,z
x,y,-z
-x,-x+y,z
x-y,-y,z
-y,x-y,-z
x-y,x,-z
-y,-x,z
x,x-y,z

_cell_length_a                   6.19278
_cell_length_b                   6.19278
_cell_length_c                   8.24802
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_volume                     273.937
_cell_formula_units_Z            1
_cell_measurement_temperature    295(1)
_cell_special_details            ?
# 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

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
?
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_char_particle_morphology     ?
_pd_char_colour                  silver # use ICDD colour descriptions


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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

# 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      300
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_diffrn_measurement_method       Debye-Scherrer
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            LynxEye-XE # make or model of detector
_pd_meas_scan_method             cont # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         ?

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

# 8. REFINEMENT DATA

_refine_special_details          ?

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      ?

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     ?

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        5.5033
_pd_proc_ls_prof_wR_factor       7.1328
_pd_proc_ls_prof_wR_expected     2.8093

#  Items related to LS refinement

_refine_ls_R_I_factor            2.0879
_refine_ls_number_reflns         50
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   2.54

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.


_pd_meas_number_of_points        8410
_pd_meas_2theta_range_min        5.06197
_pd_meas_2theta_range_max        90.00013
_pd_meas_2theta_range_inc        0.010103
_pd_proc_wavelength              1.5406


# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_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_type_symbol
Ho 0.00000 0.00000 0.00000 0.0237(4) 1.00000 Uiso Ho
Pd 0.33333 0.66667 0.50000 0.0149(4) 0.32493 Uiso Pd
Ge 0.33333 0.66667 0.50000 0.0149(4) 0.67495 Uiso Ge

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?



_publcif_funding_html            
;
;
_exptl_crystal_colour            silver
_exptl_crystal_preparation       'Magnetic properties,Magnetic properties'
