data_[Cs1Ba2Mn1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2082]
_cell_length_b [7.7714]
_cell_length_c [10.1653]
_cell_angle_alpha [90.2567]
_cell_angle_beta [90.5187]
_cell_angle_gamma [112.5945]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsBa2MnBr8]
_chemical_formula_sum '[Cs1 Ba2 Mn1 Br8]'
_cell_volume [452.7613]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.5000  1.0
  Ba  Ba1  2  0.4241  0.5406  0.2472  1.0
  Mn  Mn2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.0094  0.7250  0.1968  1.0
  Br  Br4  2  0.0836  0.8252  0.8190  1.0
  Br  Br5  2  0.4007  0.6991  0.5390  1.0
  Br  Br6  2  0.4178  0.2028  0.0274  1.0
]