data_[Cs4Mn4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9952]
_cell_length_b [4.1940]
_cell_length_c [16.4010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsMnBr3]
_chemical_formula_sum '[Cs4 Mn4 Br12]'
_cell_volume [687.5304]
_cell_formula_units_Z [4]
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
[
  Cs  Cs0  4  0.0565  0.7500  0.6724  1.0
  Mn  Mn1  4  0.1549  0.2500  0.9494  1.0
  Br  Br2  4  0.0229  0.2500  0.0928  1.0
  Br  Br3  4  0.1894  0.2500  0.5028  1.0
  Br  Br4  4  0.2416  0.7500  0.3060  1.0
]