data_[Cs1Cu1Ni1Br6]
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
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4958]
_cell_length_b [6.5147]
_cell_length_c [8.1725]
_cell_angle_alpha [92.9322]
_cell_angle_beta [93.3659]
_cell_angle_gamma [112.5131]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsCuNiBr6]
_chemical_formula_sum '[Cs1 Cu1 Ni1 Br6]'
_cell_volume [317.9206]
_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  0.0217  0.9809  0.9995  1.0
  Cu  Cu1  1  0.3236  0.6681  0.5031  1.0
  Ni  Ni2  1  0.6674  0.3342  0.4989  1.0
  Br  Br3  1  0.3741  0.0077  0.6650  1.0
  Br  Br4  1  0.3822  0.3822  0.3239  1.0
  Br  Br5  1  0.6186  0.6136  0.6769  1.0
  Br  Br6  1  0.6568  0.0399  0.3096  1.0
  Br  Br7  1  0.9661  0.3432  0.6865  1.0
  Br  Br8  1  0.9893  0.6302  0.3365  1.0
]