data_LiTaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaRe2
_chemical_formula_sum   'Li1 Ta1 Re2'
_cell_volume   60.0
_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  Li0  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.9  0.9  0.0  1.0
  Re  Re1  1  0.0  0.9  0.07  1.0
  Re  Re2  1  0.9  0.0  0.07  1.0

data_LiTaRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTaRe2
_chemical_formula_sum   'Li2 Ta2 Re4'
_cell_volume   120.0
_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
  Ta  Ta1  2  0.4  0.5  -0.0  1.0
  Re  Re2  4  0.45  0.45  0.07  1.0

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