data_LaTiRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.46
_cell_angle_alpha   104.96
_cell_angle_beta   104.96
_cell_angle_gamma   35.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiRe2
_chemical_formula_sum   'La1 Ti1 Re2'
_cell_volume   82.73
_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  0.99  0.0  0.27  1.0
  Ti  Ti3  1  0.46  0.0  0.11  1.0
  Re  Re1  1  0.26  0.0  0.74  1.0
  Re  Re2  1  0.44  0.0  0.01  1.0

data_LaTiRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.21
_cell_length_c   5.46
_cell_angle_alpha   104.96
_cell_angle_beta   90.0
_cell_angle_gamma   107.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiRe2
_chemical_formula_sum   'La1 Ti1 Re2'
_cell_volume   82.73
_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  0.01  0.73  1.0
  Ti  Ti1  1  0.0  0.54  0.89  1.0
  Re  Re2  1  0.0  0.56  0.99  1.0
  Re  Re3  1  0.0  0.74  0.26  1.0

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