data_[Cs12Mn4Br20]
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 [I4/mcm]
_cell_length_a [9.9284]
_cell_length_b [9.9284]
_cell_length_c [15.6119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3MnBr5]
_chemical_formula_sum '[Cs12 Mn4 Br20]'
_cell_volume [1538.9082]
_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  8  0.1643  0.3357  0.5000  1.0
  Cs  Cs1  4  0.0000  0.0000  0.2500  1.0
  Mn  Mn2  4  0.0000  0.5000  0.2500  1.0
  Br  Br3  16  0.1414  0.3586  0.1536  1.0
  Br  Br4  4  0.0000  0.0000  0.0000  1.0
]