data_BaCu2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   129.43
_cell_angle_beta   111.94
_cell_angle_gamma   89.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Pd
_chemical_formula_sum   'Ba1 Cu2 Pd1'
_cell_volume   95.31
_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  0.0  0.69  1.0
  Cu  Cu1  1  0.22  0.0  0.25  1.0
  Cu  Cu2  1  0.0  0.91  0.44  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_BaCu2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   68.06
_cell_angle_beta   64.71
_cell_angle_gamma   64.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Pd
_chemical_formula_sum   'Ba1 Cu2 Pd1'
_cell_volume   95.31
_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  0.0  0.69  1.0
  Cu  Cu1  1  0.0  0.78  0.25  1.0
  Cu  Cu2  1  0.91  0.0  0.53  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Ba Cu Cu Pd