data_[Ba1Cu2Pd1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.5597]
_cell_length_b [7.5597]
_cell_length_c [8.4694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaCu2PdBr8]
_chemical_formula_sum '[Ba1 Cu2 Pd1 Br8]'
_cell_volume [419.1712]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  2  0.3333  0.6667  0.2647  1.0
  Pd  Pd2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  6  0.1554  0.3108  0.1868  1.0
  Br  Br4  2  0.3333  0.6667  0.5348  1.0
]