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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001099.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_9001099
loop_
_publ_author_name
'Bostrom, D.'
_publ_section_title
;
 Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid
 solutions
 Sample: XNi2+ = .51
;
_journal_name_full               'American Mineralogist'
_journal_page_first              965
_journal_page_last               972
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Mg0.98 Ni1.02 O4 Si'
_chemical_name_mineral           Olivine
_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                   4.739
_cell_length_b                   10.183
_cell_length_c                   5.943
_cell_volume                     286.793
_exptl_crystal_density_diffrn    4.071
_cod_original_formula_sum        '(Mg.98 Ni1.02) Si O4'
_cod_database_code               9001099
loop_
_symmetry_equiv_pos_as_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
Mg1 0.02924 0.05411 0.04706 -0.00024 -0.00471 -0.00674
Ni1 0.02924 0.05411 0.04706 -0.00024 -0.00471 -0.00674
Mg2 0.04312 0.04728 0.05976 0.00244 0.00000 0.00000
Ni2 0.04312 0.04728 0.05976 0.00244 0.00000 0.00000
Si 0.02150 0.04623 0.04777 0.00122 0.00000 0.00000
O1 0.03049 0.05516 0.06620 -0.00049 0.00000 0.00000
O2 0.04016 0.04308 0.07247 0.00293 0.00000 0.00000
O3 0.04653 0.06409 0.06084 0.00391 -0.00200 0.01410
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 0.00000 0.00000 0.00000 0.21600
Ni1 0.00000 0.00000 0.00000 0.78400
Mg2 0.99060 0.27520 0.25000 0.76400
Ni2 0.99060 0.27520 0.25000 0.23600
Si 0.42560 0.09360 0.25000 1.00000
O1 0.76690 0.09320 0.25000 1.00000
O2 0.21880 0.44550 0.25000 1.00000
O3 0.27560 0.16270 0.03170 1.00000