#------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001330
loop_
_publ_author_name
'Leclaire, A'
_publ_section_title
;
Structure de l'hexabromure de magnesium et de dimanganese dodecahydrate
Mg Mn₂ Br₆ (H₂ O)₁₂
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              169
_journal_page_last               170
_journal_volume                  41
_journal_year                    1985
_chemical_formula_structural     'Mg Mn2 Br6 (H2 O)12'
_chemical_formula_sum            'Br6 H24 Mg Mn2 O12'
_chemical_name_systematic
;
Magnesium dimanganese hexabromide dodecahydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 110.966
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.477(15)
_cell_length_b                   10.031(8)
_cell_length_c                   8.428(2)
_cell_volume                     1063.9
_exptl_crystal_density_meas      2.52
_refine_ls_R_factor_all          0.068
_cod_original_formula_sum        'H24 Br6 Mg Mn2 O12'
_cod_database_code               1001330
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Br1 Br1- 8 j 0.15785(6) 0.19363(8) 0.1484(1) 1. 0 d
Br2 Br1- 4 i 0.35154(8) 0. 0.5357(1) 1. 0 d
Mn1 Mn2+ 4 i 0.29879(11) 0. 0.2011(2) 1. 0 d
Mg1 Mg2+ 2 c 0. 0. 0.5 1. 0 d
O1 O2- 8 j 0.4224(5) 0.1534(7) 0.2305(8) 1. 2 d
O2 O2- 4 i 0.2692(8) 0. -0.0752(10) 1. 2 d
O3 O2- 8 j 0.1128(7) 0.1439(8) 0.5308(12) 1. 2 d
O4 O2- 4 i 0.0310(8) 0. 0.7564(11) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Br1- -1.000
Mn2+ 2.000
Mg2+ 2.000
O2- -2.000
