data_BaAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.28
_cell_angle_alpha   109.81
_cell_angle_beta   109.81
_cell_angle_gamma   59.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs2Pd
_chemical_formula_sum   'Ba1 As2 Pd1'
_cell_volume   99.14
_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  0.64  0.0  0.89  1.0
  As  As0  1  0.1  0.0  0.08  1.0
  As  As1  1  0.19  0.0  0.71  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_BaAs2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.46
_cell_length_c   6.28
_cell_angle_alpha   109.81
_cell_angle_beta   90.0
_cell_angle_gamma   119.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs2Pd
_chemical_formula_sum   'Ba1 As2 Pd1'
_cell_volume   99.14
_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  0.36  0.11  1.0
  As  As1  1  0.0  0.81  0.29  1.0
  As  As2  1  0.0  0.9  0.92  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Ba As As Pd
Ba As As Pd 0 3 + o + 0 2 o o o 1 3 o o o 2 3 o o + 