data_LiTaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   145.67
_cell_angle_beta   129.48
_cell_angle_gamma   62.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaRe2
_chemical_formula_sum   'Li1 Ta1 Re2'
_cell_volume   61.41
_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  0.78  1.0
  Ta  Ta3  1  0.54  0.0  0.38  1.0
  Re  Re1  1  0.54  0.0  0.08  1.0
  Re  Re2  1  0.0  0.0  0.16  1.0

data_LiTaRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.46
_cell_length_c   5.22
_cell_angle_alpha   115.26
_cell_angle_beta   107.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaRe2
_chemical_formula_sum   'Li1 Ta1 Re2'
_cell_volume   61.41
_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  0.78  0.78  1.0
  Ta  Ta1  1  0.0  0.38  0.84  1.0
  Re  Re2  1  0.0  0.08  0.54  1.0
  Re  Re3  1  0.0  0.16  0.16  1.0

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