data_[Cs1Cu1Bi1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0631]
_cell_length_b [7.1742]
_cell_length_c [8.0419]
_cell_angle_alpha [93.9146]
_cell_angle_beta [96.7095]
_cell_angle_gamma [111.8137]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsCuBiBr6]
_chemical_formula_sum '[Cs1 Cu1 Bi1 Br6]'
_cell_volume [372.9635]
_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  0.9446  0.0393  0.9989  1.0
  Cu  Cu1  1  0.6806  0.3403  0.4876  1.0
  Bi  Bi2  1  0.3249  0.6841  0.5052  1.0
  Br  Br3  1  0.0116  0.3619  0.6451  1.0
  Br  Br4  1  0.3699  0.9768  0.7690  1.0
  Br  Br5  1  0.4164  0.3805  0.2843  1.0
  Br  Br6  1  0.6172  0.0037  0.3422  1.0
  Br  Br7  1  0.6437  0.5725  0.7074  1.0
  Br  Br8  1  0.9909  0.6411  0.2605  1.0
]