data_La2TiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   147.27
_cell_angle_beta   131.48
_cell_angle_gamma   59.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiRe
_chemical_formula_sum   'La2 Ti1 Re1'
_cell_volume   101.73
_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  0.6  0.45  1.0
  La  La1  1  0.0  0.0  0.06  1.0
  Ti  Ti3  1  0.0  0.0  0.6  1.0
  Re  Re2  1  0.0  0.6  0.35  1.0

data_La2TiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.2
_cell_length_c   6.33
_cell_angle_alpha   114.26
_cell_angle_beta   106.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiRe
_chemical_formula_sum   'La2 Ti1 Re1'
_cell_volume   101.73
_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  0.55  0.15  0.15  1.0
  La  La1  1  0.94  0.94  0.94  1.0
  Ti  Ti2  1  0.4  0.4  0.4  1.0
  Re  Re3  1  0.65  0.25  0.25  1.0

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