data_[Mn1I3Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.3086]
_cell_length_b [20.5559]
_cell_length_c [7.9095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnI3Br]
_chemical_formula_sum '[Mn1 I3 Br1]'
_cell_volume [700.2100]
_cell_formula_units_Z [1]
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  1  0.5760  0.0000  0.8578  1
  I  I1  2  0.5945  0.1351  0.0597  1
  I  I2  1  0.6068  0.0000  0.1891  1
  Br  Br3  1  0.0675  0.0000  0.6912  1
]