#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/12/9001200.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_9001200
loop_
_publ_author_name
'Ottonello, G.'
'Della Giusta, A.'
'Molin, G. M.'
_publ_section_title
;
 Cation ordering in Ni-Mg olivines
 sample Ni.51, heated to 1300 C, then quenched
 MgNiSiO4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              411
_journal_page_last               421
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Mg1.001 Ni0.999 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                   4.7398
_cell_length_b                   10.1773
_cell_length_c                   5.9443
_cell_formula_units_Z            4
_cell_volume                     286.743
_database_code_amcsd             0001223
_exptl_crystal_density_diffrn    4.055
_exptl_crystal_thermal_history   'heated to 1300 C, then quenched'
_cod_original_formula_sum        '(Ni.999 Mg1.001) Si O4'
_cod_database_code               9001200
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
Ni1 0.00000 0.00000 0.00000 0.70500 0.00811
Mg1 0.00000 0.00000 0.00000 0.29500 0.00811
Ni2 0.99110 0.27520 0.25000 0.29400 0.00849
Mg2 0.99110 0.27520 0.25000 0.70600 0.00849
Si 0.42620 0.09360 0.25000 1.00000 0.00722
O1 0.76690 0.09260 0.25000 1.00000 0.00937
O2 0.21940 0.44620 0.25000 1.00000 0.00836
O3 0.27650 0.16220 0.03200 1.00000 0.00887
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001223
