data_BaCu2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   6.01
_cell_angle_alpha   110.6
_cell_angle_beta   110.6
_cell_angle_gamma   59.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Pd
_chemical_formula_sum   'Ba1 Cu2 Pd1'
_cell_volume   91.88
_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  0.08  0.0  0.11  1.0
  Cu  Cu1  1  0.03  0.0  0.01  1.0
  Cu  Cu2  1  0.11  0.0  0.32  1.0
  Pd  Pd3  1  0.57  0.0  0.79  1.0

data_BaCu2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.4
_cell_length_c   6.01
_cell_angle_alpha   110.6
_cell_angle_beta   90.0
_cell_angle_gamma   119.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Pd
_chemical_formula_sum   'Ba1 Cu2 Pd1'
_cell_volume   91.88
_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  0.0  0.92  0.89  1.0
  Cu  Cu1  1  0.0  0.89  0.68  1.0
  Cu  Cu2  1  0.0  0.97  0.99  1.0
  Pd  Pd3  1  0.0  0.43  0.21  1.0

Ba Cu Cu Pd