data_[Mn4Sn2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8240]
_cell_length_b [4.2281]
_cell_length_c [11.3526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2SnBr6]
_chemical_formula_sum '[Mn4 Sn2 Br12]'
_cell_volume [660.1298]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Mn  Mn0  4  0.2124  0.5000  0.2248  1.0
  Sn  Sn1  2  0.0000  0.0000  0.5000  1.0
  Br  Br2  4  0.1087  0.0000  0.7391  1.0
  Br  Br3  4  0.1385  0.5000  0.4241  1.0
  Br  Br4  4  0.1526  0.0000  0.1166  1.0
]