data_Sc2GePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.66
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GePt
_chemical_formula_sum   'Sc2 Ge1 Pt1'
_cell_volume   73.56
_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  0.61  0.83  0.68  1.0
  Sc  Sc3  1  0.61  0.83  0.57  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.0  0.13  1.0

data_Sc2GePt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.66
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GePt
_chemical_formula_sum   'Sc2 Ge1 Pt1'
_cell_volume   73.56
_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  0.61  0.83  0.57  1.0
  Sc  Sc1  1  0.61  0.83  0.68  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.13  1.0

Sc Sc Ge Pt
Sc Sc Ge Pt 0 1 o o o 2 3 o o o 