data_MoAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.38
_cell_angle_alpha   102.83
_cell_angle_beta   102.83
_cell_angle_gamma   39.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAs2Pd
_chemical_formula_sum   'Mo1 As2 Pd1'
_cell_volume   64.35
_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
  Mo  Mo2  1  0.01  0.0  0.77  1.0
  As  As0  1  0.04  0.0  0.0  1.0
  As  As1  1  0.64  0.0  0.41  1.0
  Pd  Pd3  1  0.5  0.0  0.44  1.0

data_MoAs2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.38
_cell_length_c   4.88
_cell_angle_alpha   102.83
_cell_angle_beta   109.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAs2Pd
_chemical_formula_sum   'Mo1 As2 Pd1'
_cell_volume   64.35
_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
  Mo  Mo0  1  0.0  0.77  0.01  1.0
  As  As1  1  0.0  0.0  0.04  1.0
  As  As2  1  0.0  0.41  0.64  1.0
  Pd  Pd3  1  0.0  0.44  0.5  1.0

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