data_BaAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   128.51
_cell_angle_beta   128.51
_cell_angle_gamma   75.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs2Pd
_chemical_formula_sum   'Ba1 As2 Pd1'
_cell_volume   95.72
_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  Ba2  1  0.36  0.0  0.15  1.0
  As  As0  1  0.0  0.36  0.15  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.29  1.0

data_BaAs2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   5.44
_cell_angle_alpha   115.74
_cell_angle_beta   115.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs2Pd
_chemical_formula_sum   'Ba1 As2 Pd1'
_cell_volume   95.72
_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  0.15  0.78  0.78  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.78  0.15  0.78  1.0
  Pd  Pd3  1  0.29  0.29  0.29  1.0

Ba As As Pd