data_[Mn2S2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.2476]
_cell_length_b [3.4084]
_cell_length_c [18.7604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnSBr]
_chemical_formula_sum '[Mn2 S2 Br2]'
_cell_volume [463.4346]
_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  1  0.1305  0.5000  0.5379  1
  Mn  Mn1  1  0.8242  0.0000  0.4551  1
  S  S2  1  0.1337  0.0000  0.4411  1
  S  S3  1  0.8979  0.0000  0.5722  1
  Br  Br4  1  0.3520  0.0000  0.5971  1
  Br  Br5  1  0.6268  0.5000  0.3966  1
]