#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007761.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_9007761
loop_
_publ_author_name
'Duhlev, R.'
'Brown, I. D.'
_publ_section_title
;
 Structure of calcium manganese(II) tetrabromide octahydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              538
_journal_page_last               541
_journal_paper_doi               10.1107/S0108270189008899
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     CaMnBr4.8H2O
_chemical_formula_sum            'Br4 Ca Mn O8'
_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                 112.96
_cell_angle_gamma                90
_cell_length_a                   9.062
_cell_length_b                   9.582
_cell_length_c                   9.405
_cell_formula_units_Z            2
_cell_volume                     751.958
_database_code_amcsd             0010121
_exptl_crystal_density_diffrn    2.397
_cod_original_formula_sum        'Br4 Mn Ca O8'
_cod_database_code               9007761
_amcsd_formula_title             CaMnBr4.8H2O
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Br1 0.47390 0.00000 0.20260 1.00000 0.03700
Br2 0.50000 0.28110 0.50000 1.00000 0.03680
Mn 0.50000 0.00000 0.50000 1.00000 0.02620
Ca 0.10570 0.00000 0.06710 0.50000 0.02810
O1 0.23940 0.00000 0.41490 1.00000 0.03250
O2 0.20100 0.00000 -0.12750 0.50000 0.19010
O3 0.18000 0.22850 0.17050 0.50000 0.04700
O4 -0.08770 0.16250 -0.11720 0.50000 0.05620
O5 -0.12020 0.00000 0.15780 0.50000 0.06770
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010121
