#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000631.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_9000631
loop_
_publ_author_name
'Lager, G. A.'
'Meagher, E. P.'
_publ_section_title
;
 High-temperature structural study of six olivines
 T = 300 deg C, synthetic Ni2SiO4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              365
_journal_page_last               377
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Ni2 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                   4.744
_cell_length_b                   10.151
_cell_length_c                   5.933
_cell_formula_units_Z            4
_cell_volume                     285.712
_database_code_amcsd             0000643
_diffrn_ambient_temperature      573.15
_exptl_crystal_density_diffrn    4.870
_cod_original_formula_sum        'Ni2 Si O4'
_cod_database_code               9000631
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni1 0.00867 0.00992 0.00606 -0.00049 -0.00071 -0.00153
Ni2 0.00958 0.00783 0.00767 -0.00024 0.00000 0.00000
Si 0.00410 0.00626 0.00909 0.00024 0.00000 0.00000
O1 0.00901 0.01148 0.01855 0.00024 0.00000 0.00000
O2 0.01060 0.00522 0.02104 0.00415 0.00000 0.00000
O3 0.01117 0.01827 0.00838 -0.00195 -0.00057 0.00397
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 0.00000 0.00000 0.00000
Ni2 0.99250 0.27450 0.25000
Si 0.42720 0.09470 0.25000
O1 0.76970 0.09230 0.25000
O2 0.21870 0.44540 0.25000
O3 0.27700 0.16320 0.03240
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000643
