data_[Cs1Ba1Ni2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.9926]
_cell_length_b [6.9926]
_cell_length_c [10.7803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CsBa(NiBr4)2]
_chemical_formula_sum '[Cs1 Ba1 Ni2 Br8]'
_cell_volume [456.4998]
_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  0.0000  0.0000  0.0000  1.0
  Ba  Ba1  1  0.0000  0.0000  0.5000  1.0
  Ni  Ni2  2  0.3333  0.6667  0.2424  1.0
  Br  Br3  6  0.0004  0.3561  0.6954  1.0
  Br  Br4  2  0.3333  0.6667  0.0280  1.0
]