data_InAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   3.91
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   107.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAs2Pd
_chemical_formula_sum   'In1 As2 Pd1'
_cell_volume   86.57
_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
  In  In2  1  0.5  0.0  0.45  1.0
  As  As0  1  0.86  0.96  0.04  1.0
  As  As1  1  0.14  0.96  0.86  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_InAs2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.51
_cell_length_c   5.13
_cell_angle_alpha   107.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAs2Pd
_chemical_formula_sum   'In1 As2 Pd1'
_cell_volume   86.57
_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
  In  In0  1  0.0  0.5  0.55  1.0
  As  As1  1  0.04  0.14  0.96  1.0
  As  As2  1  0.04  0.86  0.14  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

In As As Pd
In As As Pd 0 2 o - - 0 2 o - o 0 2 + - o 0 1 - - o 0 1 o - o 0 1 o - + 0 3 o o o 0 3 + o + 1 3 + + o 2 3 o + + 