#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/65/9006542.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_9006542
loop_
_publ_author_name
'Miletich, R.'
'Allan, D. R.'
'Angel, R. J.'
_publ_section_title
;
 Structural control of polyhedral compression in synthetic braunite,
 Mn2+Mn3+6O8SiO4
 Sample in Diamond Anvil Cell without pressure medium: P = 0.0001 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.1007/s002690050101
_journal_volume                  25
_journal_year                    1998
_chemical_formula_sum            'Mn7 O12 Si'
_chemical_name_mineral           Braunite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.4266
_cell_length_b                   9.4266
_cell_length_c                   18.6952
_cell_formula_units_Z            8
_cell_volume                     1661.270
_database_code_amcsd             0008124
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    4.835
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Mn7 Si O12'
_cod_database_code               9006542
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-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
Mn1 0.01594 0.01594 0.01222 -0.00653 0.00000 0.00000
Mn2 0.00986 0.01139 0.01062 -0.00108 -0.00054 0.00045
Mn3 0.01031 0.01134 0.01009 0.00000 0.00134 0.00000
Mn4 0.01022 0.01022 0.00992 -0.00122 0.00036 0.00036
Si 0.00954 0.00954 0.01239 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn1 0.00000 0.25000 0.12500 0.01469
Mn2 0.00000 0.00000 0.00000 0.01064
Mn3 0.25000 0.21626 0.00000 0.01051
Mn4 0.23261 0.48261 0.12500 0.01013
Si 0.00000 0.25000 0.37500 0.01051
O1 0.14972 0.85504 0.94605 0.01368
O2 0.14524 0.07341 0.05680 0.01292
O3 0.07798 0.13404 0.92544 0.01267
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008124
