#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/26/9002601.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_9002601
loop_
_publ_author_name
'Henderson, C. M. B.'
'Redfern, S. A. T.'
'Smith, R. I.'
'Knight, K. S.'
'Charnock, J. M.'
_publ_section_title
;Composition and temperature dependence of cation ordering in Ni-Mg olivine
 solid solutions: A time-of-flight neutron powder diffraction and EXAFS study
 Sample: Mg50Ni50 at T = 750 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1170
_journal_page_last               1187
_journal_volume                  86
_journal_year                    2001
_chemical_formula_structural     MgNi(SiO4)
_chemical_formula_sum            'Mg Ni 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                   4.77029
_cell_length_b                   10.2835
_cell_length_c                   5.99796
_cell_formula_units_Z            4
_cell_volume                     294.232
_database_code_amcsd             0002690
_diffrn_ambient_temperature      1023.15
_exptl_crystal_density_diffrn    3.952
_cod_original_formula_sum        'Si O4 (Ni Mg)'
_cod_database_code               9002601
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 0.42510 0.09270 0.25000 1.00000 0.00925
O1 0.76670 0.09360 0.25000 1.00000 0.01444
O2 0.22180 0.44720 0.25000 1.00000 0.01406
O3 0.27590 0.16160 0.03290 1.00000 0.01406
Ni1 0.00000 0.00000 0.00000 0.76100 0.01381
Mg1 0.00000 0.00000 0.00000 0.23900 0.01381
Ni2 0.98990 0.27710 0.25000 0.23900 0.01469
Mg2 0.98990 0.27710 0.25000 0.76100 0.01469
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002690
