data_Li2TaOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaOs
_chemical_formula_sum   'Li2 Ta1 Os1'
_cell_volume   66.12
_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  0.51  0.0  0.03  1.0
  Li  Li1  1  0.0  0.0  0.91  1.0
  Ta  Ta3  1  0.0  0.0  0.55  1.0
  Os  Os2  1  0.51  0.0  0.74  1.0

data_Li2TaOs
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.76
_cell_length_b   9.48
_cell_length_c   2.76
_cell_angle_alpha   90.0
_cell_angle_beta   113.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Li2TaOs
_chemical_formula_sum   'Li2 Ta1 Os1'
_cell_volume   66.12
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.09  0.0  1.0
  Li  Li1  1  0.5  0.97  0.0  1.0
  Ta  Ta2  1  0.0  0.45  0.0  1.0
  Os  Os3  1  0.5  0.26  0.0  1.0

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