#------------------------------------------------------------------------------
#$Date: 2023-07-26 05:03:21 +0300 (Wed, 26 Jul 2023) $
#$Revision: 285348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300704.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300704
loop_
_publ_author_name
'Hamilton, Parker K.'
'Moya, Jaime M.'
'Hallas, Alannah M.'
'Morosan, E.'
'Baral, Raju'
'Frandsen, Benjamin A.'
_publ_section_title
;
 Symmetry-mode analysis for local structure investigations using pair
 distribution function data
;
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_paper_doi               10.1107/S1600576723005794
_journal_volume                  56
_journal_year                    2023
_chemical_formula_structural     'Mn Te'
_chemical_formula_sum            'Mn Te'
_chemical_formula_weight         182.5
_chemical_name_structure_type    NiAs,hP4,194
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_date             2019-03-25
_audit_creation_method
;
Pearson's Crystal Data browser
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.193
_cell_length_b                   4.193
_cell_length_c                   6.752
_cell_measurement_radiation      neutrons
_cell_measurement_temperature    300
_cell_measurement_wavelength     1.242
_cell_volume                     102.805
_computing_structure_solution    'starting values from the literature'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'automatic diffractometer'
_diffrn_measurement_device_type
'India, Trombay-Mumbai, Bhabha Atomic Research Centre BARC, DHRUVA reactor'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.242
_diffrn_reflns_theta_max         48
_diffrn_reflns_theta_min         4
_exptl_crystal_density_diffrn    5.90
_pd_proc_2theta_range_max        96
_pd_proc_2theta_range_min        8
_pd_proc_wavelength              1.242
_refine_ls_R_I_factor            0.147
_cod_data_source_file            hexMnTe.cif
_cod_data_source_block           1030815
_cod_original_cell_volume        102.8
_cod_database_code               2300704
_pd_proc_ls_proof_r_factor       0.0580
_pd_proc_ls_proof_wr_factor      0.0733
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+y, -x, 1/2-z'
3 '-x+y, -x, z'
4 '-x+y, y, 1/2-z'
5 '-x+y, y, z'
6 '-x, -x+y, -z'
7 '-x, -x+y, 1/2+z'
8 '-x, -y, -z'
9 '-x, -y, 1/2+z'
10 '-y, -x, 1/2-z'
11 '-y, -x, z'
12 '-y, x-y, 1/2-z'
13 '-y, x-y, z'
14 'x, x-y, 1/2-z'
15 'x, x-y, z'
16 'x, y, 1/2-z'
17 'x-y, -y, -z'
18 'x-y, -y, 1/2+z'
19 'x-y, x, -z'
20 'x-y, x, 1/2+z'
21 'y, -x+y, -z'
22 'y, -x+y, 1/2+z'
23 'y, x, -z'
24 'y, x, 1/2+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te 2 c 0.333333 0.666667 0.25 1
Mn Mn 2 a 0 0 0 1
loop_
_atom_type_symbol
Te
Mn
