data_LaSc2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   148.29
_cell_angle_beta   131.16
_cell_angle_gamma   59.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Pt
_chemical_formula_sum   'La1 Sc2 Pt1'
_cell_volume   99.11
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.61  0.22  1.0
  Sc  Sc3  1  0.73  0.0  0.28  1.0
  Pt  Pt1  1  0.0  0.0  0.49  1.0

data_LaSc2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   5.23
_cell_length_c   6.32
_cell_angle_alpha   114.42
_cell_angle_beta   105.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Pt
_chemical_formula_sum   'La1 Sc2 Pt1'
_cell_volume   99.11
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.28  0.55  1.0
  Sc  Sc2  1  0.39  0.6  0.6  1.0
  Pt  Pt3  1  0.0  0.49  0.49  1.0

La Sc Sc Pt
La Sc Sc Pt 0 1 o o o 0 1 o - - 0 1 o - o 0 2 - o - 0 2 - o o 0 2 o o o 0 0 o + + 0 3 o o - 0 3 o o o 1 3 o + o 2 3 + o o 