#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/08/9000817.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_9000817
loop_
_publ_author_name
'Horiuchi, H.'
'Sawamoto, H.'
_publ_section_title
;
 Beta-Mg2SiO4: Single-crystal X-ray diffraction study
 case 1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              568
_journal_page_last               575
_journal_volume                  66
_journal_year                    1981
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Wadsleyite
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6983
_cell_length_b                   11.4380
_cell_length_c                   8.2566
_cell_formula_units_Z            8
_cell_volume                     538.142
_database_code_amcsd             0000834
_exptl_crystal_density_diffrn    3.473
_cod_original_formula_sum        'Mg2 Si O4'
_cod_database_code               9000817
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,-y,1/2+z
-x,1/2+y,-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,+y,1/2-z
-x,1/2-y,z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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 0.00411 0.00729 0.00587 0.00000 0.00000 0.00000
Mg2 0.00576 0.00530 0.00449 0.00000 0.00000 0.00000
Mg3 0.00493 0.00530 0.00587 0.00000 -0.00072 0.00000
Si1 0.00263 0.00265 0.00276 0.00000 0.00000 0.00000
O1 0.00477 0.00464 0.00484 0.00000 0.00000 0.00000
O2 0.00559 0.00066 0.00449 0.00000 0.00000 0.00000
O3 0.00543 0.00331 0.00380 0.00000 0.00000 -0.00048
O4 0.00428 0.00398 0.00449 -0.00033 0.00048 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1 0.00000 0.00000 0.00000
Mg2 0.00000 0.25000 0.97010
Mg3 0.25000 0.12760 0.25000
Si1 0.00000 0.11980 0.61680
O1 0.00000 0.25000 0.21660
O2 0.00000 0.25000 0.71640
O3 0.00000 0.99000 0.25580
O4 0.26150 0.12250 0.99250
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000834
