data_MgAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.59
_cell_angle_alpha   101.38
_cell_angle_beta   101.38
_cell_angle_gamma   37.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAs2Pd
_chemical_formula_sum   'Mg1 As2 Pd1'
_cell_volume   70.79
_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
  Mg  Mg2  1  0.37  0.0  0.13  1.0
  As  As0  1  0.71  0.0  0.32  1.0
  As  As1  1  0.96  0.0  0.28  1.0
  Pd  Pd3  1  0.78  0.0  0.5  1.0

data_MgAs2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.59
_cell_length_c   5.11
_cell_angle_alpha   101.38
_cell_angle_beta   108.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAs2Pd
_chemical_formula_sum   'Mg1 As2 Pd1'
_cell_volume   70.79
_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
  Mg  Mg0  1  0.0  0.13  0.37  1.0
  As  As1  1  0.0  0.28  0.96  1.0
  As  As2  1  0.0  0.32  0.71  1.0
  Pd  Pd3  1  0.0  0.5  0.78  1.0

Mg As As Pd