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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/53/9005313.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_9005313
loop_
_publ_author_name
'Arlt, T.'
'Armbruster, T.'
_publ_section_title
;
 The temperature-dependent P2_1/c - C2/c phase transition in the
 clinopyroxene kanoite MnMg[Si2O6]: a single-crystal X-ray and optical study
 T = 200 C
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              953
_journal_page_last               964
_journal_volume                  9
_journal_year                    1997
_chemical_formula_sum            'Ca0.07 Mg1.109 Mn0.821 O6 Si2'
_chemical_name_mineral           Kanoite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.74
_cell_angle_gamma                90
_cell_length_a                   9.758
_cell_length_b                   8.897
_cell_length_c                   5.283
_cell_formula_units_Z            4
_cell_volume                     434.339
_database_code_amcsd             0006698
_diffrn_ambient_temperature      473.15
_exptl_crystal_density_diffrn    3.472
_cod_original_formula_sum        'Mg1.109 Mn.821 Ca.07 Si2 O6'
_cod_database_code               9005313
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
MgM1 0.25060 0.65390 0.23670 0.96900 0.00608
MnM1 0.25060 0.65390 0.23670 0.03100 0.00608
CaM2 0.25310 0.02387 0.23530 0.07000 0.01203
MnM2 0.25310 0.02387 0.23530 0.79000 0.01203
MgM2 0.25310 0.02387 0.23530 0.14000 0.01203
SiA 0.04200 0.34100 0.26930 1.00000 0.00709
SiB 0.54620 0.83910 0.24260 1.00000 0.00735
O1A 0.86700 0.33760 0.16290 1.00000 0.00874
O1B 0.37120 0.83770 0.13700 1.00000 0.00912
O2A 0.11820 0.50210 0.32650 1.00000 0.01127
O2B 0.62390 0.99420 0.35710 1.00000 0.01431
O3A 0.10430 0.25860 0.56610 1.00000 0.01254
O3B 0.60460 0.71990 0.49840 1.00000 0.01305
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006698
