data_LiLaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   9.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaRe2
_chemical_formula_sum   'Li1 La1 Re2'
_cell_volume   71.53
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  La  La0  1  0.0  0.0  0.87  1.0
  Re  Re2  1  0.36  0.36  0.17  1.0
  Re  Re3  1  0.36  0.36  0.56  1.0

data_LiLaRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   9.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiLaRe2
_chemical_formula_sum   'Li2 La2 Re4'
_cell_volume   143.06
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  La  La1  2  0.0  0.0  0.87  1.0
  Re  Re2  2  0.36  0.0  0.17  1.0
  Re  Re3  2  0.36  0.0  0.56  1.0

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