data_Li2TaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   5.42
_cell_angle_alpha   113.53
_cell_angle_beta   113.53
_cell_angle_gamma   37.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaSe
_chemical_formula_sum   'Li2 Ta1 Se1'
_cell_volume   70.95
_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  0.87  0.0  0.81  1.0
  Li  Li1  1  0.08  0.0  0.86  1.0
  Ta  Ta3  1  0.5  0.0  0.79  1.0
  Se  Se2  1  0.93  0.0  0.83  1.0

data_Li2TaSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.88
_cell_length_c   5.42
_cell_angle_alpha   113.53
_cell_angle_beta   90.0
_cell_angle_gamma   108.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaSe
_chemical_formula_sum   'Li2 Ta1 Se1'
_cell_volume   70.95
_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  0.13  0.19  1.0
  Li  Li1  1  0.0  0.92  0.14  1.0
  Ta  Ta2  1  0.0  0.5  0.21  1.0
  Se  Se3  1  0.0  0.07  0.17  1.0

Li Li Ta Se