#------------------------------------------------------------------------------
#$Date: 2024-11-21 16:03:03 +0200 (Thu, 21 Nov 2024) $
#$Revision: 296046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/20/1532046.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_1532046
loop_
_publ_author_name
'Renaudin, G.'
'Bertheville, B.'
'Yvon, K.'
_publ_section_title
;
 Synthesis and structure of an orthorhombic low-pressure polymorph of
 cesium magnesium hydride, Cs Mg H3
;
_journal_coden_ASTM              JALCEU
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              175
_journal_page_last               179
_journal_paper_doi               10.1016/S0925-8388(02)01314-2
_journal_volume                  353
_journal_year                    2003
_chemical_formula_sum            'Cs D3 Mg'
_chemical_name_systematic        'Cs Mg D3'
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.9734
_cell_length_b                   6.1222
_cell_length_c                   8.5562
_cell_volume                     522.434
_cod_data_source_file            Renaudin_JALCEU_2003_1369.cif
_cod_data_source_block           D3Cs1Mg1
_cod_original_cell_volume        522.4343
_cod_original_formula_sum        'D3 Cs1 Mg1'
_cod_database_code               1532046
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z
x+1/2,-y,-z
-x,y+1/2,-z
-x,-y,-z
x-1/2,y-1/2,-z
-x-1/2,y,z
x,-y-1/2,z
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_U_iso_or_equiv
Mg1 Mg+2 0.25 0.75 0.642 1 0.0
Cs2 Cs+1 0.476 0.25 0.665 1 0.0
D3 D-1 0.25 0.99 0.494 1 0.0
D1 D-1 0.25 0.75 0.098 1 0.0
D2 D-1 0 0 0 1 0.0
Cs1 Cs+1 0.25 0.25 0.182 1 0.0
Mg2 Mg+2 0.608 0.25 0.067 1 0.0
D5 D-1 0.55 0.25 0.3 1 0.0
D4 D-1 0.25 0.953 0.835 1 0.0
