#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000444.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9000444
loop_
_publ_author_name
'Rajamani, V.'
'Brown, G. E.'
'Prewitt, C. T.'
_publ_section_title
;
 Cation ordering in Ni-Mg olivine
;
_journal_name_full               'American Mineralogist'
_journal_page_first              292
_journal_page_last               299
_journal_volume                  60
_journal_year                    1975
_chemical_formula_sum            'Mg0.97 Ni1.03 O4 Si'
_chemical_name_mineral           Liebenbergite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7366
_cell_length_b                   10.1716
_cell_length_c                   5.9374
_cell_formula_units_Z            4
_cell_volume                     286.057
_database_code_amcsd             0000455
_exptl_crystal_density_diffrn    4.089
_cod_original_formula_sum        'Si (Ni1.03 Mg.97) O4'
_cod_database_code               9000444
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-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,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si 0.42600 0.09370 0.25000 1.00000 0.00380
Ni1 0.00000 0.00000 0.00000 0.76700 0.00329
Mg1 0.00000 0.00000 0.00000 0.23300 0.00329
Ni2 0.99070 0.27500 0.25000 0.26300 0.00342
Mg2 0.99070 0.27500 0.25000 0.73700 0.00342
O1 0.76720 0.09310 0.25000 1.00000 0.00557
O2 0.21930 0.44510 0.25000 1.00000 0.00532
O3 0.27550 0.16250 0.03160 1.00000 0.00570
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000455
