data_LaSc2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.29
_cell_length_b   10.29
_cell_length_c   10.29
_cell_angle_alpha   18.45
_cell_angle_beta   18.45
_cell_angle_gamma   18.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Re
_chemical_formula_sum   'La1 Sc2 Re1'
_cell_volume   95.19
_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  0.57  1.0
  Sc  Sc2  1  0.0  0.0  0.89  1.0
  Sc  Sc3  1  0.0  0.0  0.64  1.0
  Re  Re1  1  0.0  0.0  0.71  1.0

data_LaSc2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   3.3
_cell_length_c   10.29
_cell_angle_alpha   90.0
_cell_angle_beta   100.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaSc2Re
_chemical_formula_sum   'La2 Sc4 Re2'
_cell_volume   190.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.43  1.0
  Sc  Sc1  2  -0.0  0.0  0.36  1.0
  Sc  Sc2  2  -0.0  0.0  0.11  1.0
  Re  Re3  2  -0.0  0.0  0.29  1.0

La Sc Sc Re
La Sc Sc Re 0 2 o o o 1 3 o o o 2 3 o o o 