data_[Cs1Mn1Cu1Br6]
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
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4949]
_cell_length_b [7.6694]
_cell_length_c [7.7969]
_cell_angle_alpha [91.8657]
_cell_angle_beta [104.6739]
_cell_angle_gamma [106.4769]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsMnCuBr6]
_chemical_formula_sum '[Cs1 Mn1 Cu1 Br6]'
_cell_volume [357.9936]
_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  0.0018  0.0041  0.0139  1.0
  Mn  Mn1  1  0.2961  0.5500  0.6065  1.0
  Cu  Cu2  1  0.6865  0.4524  0.3742  1.0
  Br  Br3  1  0.0364  0.6410  0.3285  1.0
  Br  Br4  1  0.3599  0.2783  0.4709  1.0
  Br  Br5  1  0.3789  0.7811  0.8498  1.0
  Br  Br6  1  0.6112  0.2227  0.1356  1.0
  Br  Br7  1  0.6422  0.7201  0.5326  1.0
  Br  Br8  1  0.9873  0.3502  0.6882  1.0
]