#------------------------------------------------------------------------------
#$Date: 2023-02-27 11:55:05 +0100 (Mon 27 de Feb de 2023) $
#$Revision: 281153 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/40/4004083.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4004083
loop_
_publ_author_name
'Delacotte, C.'
'Pomelova, T.A.'
'Stephant, T.'
'Guizouarn, T.'
'Cordier, S.'
'Naumov, N.G.'
'Lemoine, P.'
_publ_section_title
;
 'NaGdS2: a promising sulfide for cryogenic magnetic cooling'
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1829
_journal_page_last               1837
_journal_paper_doi               10.1021/acs.chemmater.1c04105
_journal_volume                  34
_journal_year                    2022
_chemical_formula_moiety         'Gd2 O2 S'
_chemical_formula_structural     Gd2O2S
_chemical_formula_sum            'Gd2 O2 S'
_chemical_formula_weight         378.564
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            1
_cell_length_a                   3.8535(2)
_cell_length_b                   3.8535(2)
_cell_length_c                   6.6663(6)
_cell_measurement_temperature    293(2)
_cell_volume                     85.729(10)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(3)
_diffrn_detector                 'see experimental section'
_diffrn_detector_area_resol_mean 'see experimental section'
_diffrn_detector_type            'see experimental section'
_diffrn_measurement_device_type  'see experimental section'
_diffrn_measurement_method       'see experimental section'
_diffrn_radiation_monochromator  'see experimental section'
_diffrn_radiation_type           X-ray
_diffrn_source                   'Laboratory diffractometer'
_diffrn_source_target            Cu
_pd_meas_2theta_range_inc        0.019654
_pd_meas_2theta_range_max        79.94070
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        3814
_pd_proc_2theta_range_inc        0.019654
_pd_proc_2theta_range_max        79.7932
_pd_proc_2theta_range_min        4.8525
_pd_proc_ls_prof_R_factor        7.6682
_pd_proc_ls_prof_wR_expected     7.1046
_pd_proc_ls_prof_wR_factor       9.3636
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     6
_refine_ls_number_reflns         35
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            33.4298
_cod_data_source_file            Gd2O2S.cif
_cod_data_source_block           Gd2O2S
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        85.729(11)
_cod_database_code               4004083
_pd_proc_ls_prof_cr_factor       59.7501
_pd_proc_ls_prof_cwr_factor      40.0686
_pd_proc_ls_prof_cwr_expected    30.4019
_pd_proc_ls_prof_chi2            1.7370
_pd_proc_ls_prof_echi2           1.9090
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y,x,-z
-x+y,-x,z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
-y,-x,z
x-y,x,-z
x,x-y,z
-x+y,y,z
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
Gd1 0.33333 0.66666 0.2783(9) 0.00380 1.00000 Uiso Gd
O1 0.33333 0.66666 0.642(4) 0.00380 1.00000 Uiso O
S1 0.00000 0.00000 0.00000 0.00380 1.00000 Uiso S
