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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011894.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_9011894
loop_
_publ_author_name
'Yakubovich, O. V.'
'Yamnova, N. A.'
'Shchedrin, B. M.'
'Simonov, M. A.'
'Belov, N. V.'
_publ_section_title
;
 Crystal structure of magnesium kurchatovite CaMg[B2O5]
;
_journal_name_full               'Soviet Physics Doklady'
_journal_page_first              294
_journal_page_last               295
_journal_volume                  21
_journal_year                    1976
_chemical_compound_source        'Siberia, Russia'
_chemical_formula_sum            'B2 Ca Mg O5'
_chemical_name_mineral           Clinokurchatovite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2bc'
_symmetry_space_group_name_H-M   'P 1 1 21/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                78.42
_cell_length_a                   12.331
_cell_length_b                   5.489
_cell_length_c                   11.092
_cell_formula_units_Z            8
_cell_volume                     735.479
_database_code_amcsd             0015602
_exptl_crystal_density_diffrn    2.998
_cod_original_formula_sum        'Ca Mg B2 O5'
_cod_database_code               9011894
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_U_iso_or_equiv
Ca1 0.58990 0.34310 0.37290 0.00735
Ca2 0.09290 0.36790 0.38160 0.00773
Mg1 0.26290 0.24750 0.12780 0.00291
Mg2 0.76430 0.24590 0.12780 0.00380
B1 0.82710 0.21010 0.38330 0.00798
B2 0.32560 0.20130 0.37520 0.00798
B3 -0.00920 0.37290 0.12370 0.00798
B4 0.48940 0.35210 0.11980 0.00823
O1 0.44240 0.10990 0.37160 0.00861
O2 0.94320 0.13080 0.39060 0.00823
O3 0.43050 0.18330 0.08240 0.00747
O4 0.09490 0.31870 0.16920 0.00963
O5 0.93320 0.19710 0.09410 0.00785
O6 0.77390 0.39920 0.45570 0.00735
O7 0.76860 0.09610 0.30030 0.00747
O8 0.28130 0.39360 0.30160 0.00735
O9 0.26020 0.09610 0.45030 0.00697
O10 0.59540 0.28730 0.15850 0.00925
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015602
