data_Sc2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   3.73
_cell_angle_alpha   106.71
_cell_angle_beta   106.71
_cell_angle_gamma   41.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AsPd
_chemical_formula_sum   'Sc2 As1 Pd1'
_cell_volume   74.83
_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
  Sc  Sc2  1  0.95  0.0  0.53  1.0
  Sc  Sc3  1  0.59  0.0  0.93  1.0
  As  As0  1  0.53  0.0  0.67  1.0
  Pd  Pd1  1  0.87  0.0  0.75  1.0

data_Sc2AsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   4.0
_cell_length_c   5.64
_cell_angle_alpha   110.76
_cell_angle_beta   106.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AsPd
_chemical_formula_sum   'Sc2 As1 Pd1'
_cell_volume   74.83
_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
  Sc  Sc0  1  0.07  0.0  0.41  1.0
  Sc  Sc1  1  0.47  0.0  0.05  1.0
  As  As2  1  0.33  0.0  0.47  1.0
  Pd  Pd3  1  0.25  0.0  0.13  1.0

Sc Sc As Pd
Sc Sc As Pd 0 3 o o o 1 2 o o o 