data_[Cs1Mn1Pb1Br6]
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
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0887]
_cell_length_b [7.7241]
_cell_length_c [7.7351]
_cell_angle_alpha [90.1777]
_cell_angle_beta [94.3644]
_cell_angle_gamma [116.5291]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsMnPbBr6]
_chemical_formula_sum '[Cs1 Mn1 Pb1 Br6]'
_cell_volume [377.5043]
_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  0.9710  0.9883  0.9464  1.0
  Mn  Mn1  1  0.6885  0.3678  0.4723  1.0
  Pb  Pb2  1  0.3482  0.7035  0.4931  1.0
  Br  Br3  1  0.3731  0.3320  0.2976  1.0
  Br  Br4  1  0.4245  0.9509  0.7847  1.0
  Br  Br5  1  0.5954  0.5239  0.7106  1.0
  Br  Br6  1  0.6738  0.0814  0.3180  1.0
  Br  Br7  1  0.9377  0.6661  0.3085  1.0
  Br  Br8  1  0.9882  0.3862  0.6687  1.0
]