#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001239.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_9001239
loop_
_publ_author_name
'Ghose, S.'
'Yang, H.'
_publ_section_title
;
 Mn-Mg distribution in a C2/m manganoan cummingtonite: Crystal-chemical
 considerations
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1091
_journal_page_last               1096
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Ca0.24 H2 Mg4.514 Mn2.246 O24 Si8'
_chemical_name_mineral           Cummingtonite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.642
_cell_angle_gamma                90
_cell_length_a                   9.6045
_cell_length_b                   18.1244
_cell_length_c                   5.3251
_cell_formula_units_Z            2
_cell_volume                     904.498
_database_code_amcsd             0001266
_exptl_crystal_density_diffrn    3.133
_cod_original_formula_sum        'Mn2.246 Mg4.514 Ca.24 Si8 O24 H2'
_cod_database_code               9001239
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
Mn1 0.00329 0.01448 0.00130 0.00000 0.00086 0.00000
Mg1 0.00329 0.01448 0.00130 0.00000 0.00086 0.00000
Mn2 0.00298 0.00882 0.00103 0.00000 0.00059 0.00000
Mg2 0.00298 0.00882 0.00103 0.00000 0.00059 0.00000
Mn3 0.00236 0.01015 0.00057 0.00000 0.00054 0.00000
Mg3 0.00236 0.01015 0.00057 0.00000 0.00054 0.00000
Ca4 0.00596 0.02280 0.00204 0.00000 0.00175 0.00000
Mn4 0.00596 0.02280 0.00204 0.00000 0.00175 0.00000
Mg4 0.00596 0.02280 0.00204 0.00000 0.00175 0.00000
Si1 0.00329 0.01082 0.00124 -0.00060 0.00052 -0.00019
Si2 0.00360 0.01415 0.00122 -0.00069 0.00059 0.00019
O1 0.00227 0.01431 0.00171 -0.00017 0.00027 0.00000
O2 0.00383 0.01697 0.00165 -0.00034 0.00054 0.00086
O3 0.00374 0.01298 0.00155 0.00000 0.00064 0.00000
O4 0.00627 0.01997 0.00149 -0.00370 0.00064 0.00048
O5 0.00436 0.02663 0.00167 -0.00146 0.00079 0.00219
O6 0.00423 0.03212 0.00186 0.00181 0.00064 -0.00224
O7 0.00485 0.00999 0.00319 0.00000 0.00081 0.00000
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
Mn1 0.00000 0.08680 0.50000 0.15000 ?
Mg1 0.00000 0.08680 0.50000 0.85000 ?
Mn2 0.00000 0.17690 0.00000 0.10600 ?
Mg2 0.00000 0.17690 0.00000 0.89400 ?
Mn3 0.00000 0.00000 0.00000 0.06200 ?
Mg3 0.00000 0.00000 0.00000 0.93800 ?
Ca4 0.00000 0.26350 0.50000 0.12000 ?
Mn4 0.00000 0.26350 0.50000 0.83600 ?
Mg4 0.00000 0.26350 0.50000 0.04400 ?
Si1 0.29510 0.16990 0.78390 1.00000 ?
Si2 0.28680 0.08420 0.27760 1.00000 ?
O1 0.11430 0.08600 0.21220 1.00000 ?
O2 0.12140 0.17210 0.71790 1.00000 ?
O3 0.11350 0.00000 0.71220 1.00000 ?
O4 0.37450 0.24700 0.77590 1.00000 ?
O5 0.34920 0.12980 0.06550 1.00000 ?
O6 0.34940 0.12150 0.55750 1.00000 ?
O7 0.34440 0.00000 0.28030 1.00000 ?
H 0.19500 0.00000 0.78700 1.00000 0.00190
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001266