data_[Ba1Cu1Pd1Br6]
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 [P1]
_cell_length_a [6.2988]
_cell_length_b [6.9344]
_cell_length_c [7.5038]
_cell_angle_alpha [86.6699]
_cell_angle_beta [66.5011]
_cell_angle_gamma [79.3667]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaCuPdBr6]
_chemical_formula_sum '[Ba1 Cu1 Pd1 Br6]'
_cell_volume [295.3680]
_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  0.0786  0.9570  0.9548  1.0
  Cu  Cu1  1  0.6301  0.4931  0.7981  1.0
  Pd  Pd2  1  0.3230  0.4810  0.3452  1.0
  Br  Br3  1  0.0199  0.7766  0.3769  1.0
  Br  Br4  1  0.2902  0.3717  0.0428  1.0
  Br  Br5  1  0.4225  0.6446  0.5818  1.0
  Br  Br6  1  0.6172  0.8037  0.9411  1.0
  Br  Br7  1  0.6315  0.1895  0.3256  1.0
  Br  Br8  1  0.9867  0.2828  0.6339  1.0
]