data_[Cs3Mn2Cu1Br9]
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 [P-3m1]
_cell_length_a [7.5487]
_cell_length_b [7.5487]
_cell_length_c [9.2680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3Mn2CuBr9]
_chemical_formula_sum '[Cs3 Mn2 Cu1 Br9]'
_cell_volume [457.3638]
_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  2  0.3333  0.6667  0.3347  1.0
  Cs  Cs1  1  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  2  0.3333  0.6667  0.8245  1.0
  Cu  Cu3  1  0.0000  0.0000  0.5000  1.0
  Br  Br4  6  0.1672  0.8328  0.6676  1.0
  Br  Br5  3  0.0000  0.5000  0.0000  1.0
]