data_LaRePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   3.99
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRePt2
_chemical_formula_sum   'La1 Re1 Pt2'
_cell_volume   77.74
_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  0.09  1.0
  Re  Re3  1  0.44  1.0  0.9  1.0
  Pt  Pt1  1  0.44  1.0  0.25  1.0
  Pt  Pt2  1  0.0  0.0  0.89  1.0

data_LaRePt2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.89
_cell_length_b   3.99
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaRePt2
_chemical_formula_sum   'La1 Re1 Pt2'
_cell_volume   77.74
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.09  1.0
  Re  Re1  1  0.44  0.0  0.9  1.0
  Pt  Pt2  1  0.0  0.0  0.89  1.0
  Pt  Pt3  1  0.44  0.0  0.25  1.0

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