data_Li2TaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   147.81
_cell_angle_beta   134.49
_cell_angle_gamma   56.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaSe
_chemical_formula_sum   'Li2 Ta1 Se1'
_cell_volume   66.35
_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  0.17  0.74  1.0
  Li  Li1  1  0.55  0.0  0.19  1.0
  Ta  Ta3  1  0.0  0.0  0.93  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Li2TaSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.33
_cell_length_c   5.6
_cell_angle_alpha   112.76
_cell_angle_beta   106.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaSe
_chemical_formula_sum   'Li2 Ta1 Se1'
_cell_volume   66.35
_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  0.26  0.43  0.43  1.0
  Li  Li1  1  0.36  0.81  0.36  1.0
  Ta  Ta2  1  0.07  0.07  0.07  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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