data_[Mn4V2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  V  1.6300  1.3500  0.7775
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6247]
_cell_length_b [3.8678]
_cell_length_c [8.1863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6102]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2VBr6]
_chemical_formula_sum '[Mn4 V2 Br12]'
_cell_volume [531.9012]
_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  0.1668  0.0000  0.3326  1
  V  V1  2  0.0000  0.5000  0.0000  1
  Br  Br2  4  0.0059  0.0000  0.2252  1
  Br  Br3  4  0.1577  0.5000  0.0974  1
  Br  Br4  4  0.1725  0.5000  0.5672  1
]