#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/05/9000537.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_9000537
loop_
_publ_author_name
'Hazen, R. M.'
_publ_section_title
;
 Effects of temperature and pressure on the crystal structure of forsterite
 T = 675 C P = 1 atm
 olivine
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1280
_journal_page_last               1293
_journal_volume                  61
_journal_year                    1976
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Forsterite
_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                   4.778
_cell_length_b                   10.29
_cell_length_c                   6.017
_cell_formula_units_Z            4
_cell_volume                     295.830
_database_code_amcsd             0000548
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      948.15
_exptl_crystal_density_diffrn    3.159
_cod_original_formula_sum        'Si Mg2 O4'
_cod_database_code               9000537
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
Si 0.00439 0.00966 0.01082 0.00075 0.00000 0.00000
Mg1 0.01238 0.02092 0.01247 -0.00050 -0.00146 -0.00376
Mg2 0.01434 0.01448 0.01669 0.00050 0.00000 0.00000
O1 0.01133 0.01502 0.01614 0.00224 0.00000 0.00000
O2 0.01157 0.01287 0.01431 -0.00025 0.00000 0.00000
O3 0.01295 0.01609 0.01467 -0.00125 -0.00073 0.00376
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.42570 0.09410 0.25000
Mg1 0.00000 0.00000 0.00000
Mg2 0.99190 0.27850 0.25000
O1 0.76370 0.09060 0.25000
O2 0.21780 0.44970 0.25000
O3 0.28220 0.16190 0.03520
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000548
