data_LiTa2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.92
_cell_angle_alpha   98.81
_cell_angle_beta   98.81
_cell_angle_gamma   33.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Re
_chemical_formula_sum   'Li1 Ta2 Re1'
_cell_volume   65.2
_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  0.35  0.0  0.41  1.0
  Ta  Ta2  1  0.59  0.0  0.79  1.0
  Ta  Ta3  1  0.86  0.0  0.3  1.0
  Re  Re1  1  0.69  0.0  0.63  1.0

data_LiTa2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.91
_cell_length_c   4.92
_cell_angle_alpha   98.81
_cell_angle_beta   90.0
_cell_angle_gamma   106.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Re
_chemical_formula_sum   'Li1 Ta2 Re1'
_cell_volume   65.2
_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  0.65  0.59  1.0
  Ta  Ta1  1  0.0  0.14  0.7  1.0
  Ta  Ta2  1  0.0  0.41  0.21  1.0
  Re  Re3  1  0.0  0.31  0.37  1.0

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