data_LiTa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.86
_cell_length_b   9.86
_cell_length_c   9.86
_cell_angle_alpha   16.68
_cell_angle_beta   16.68
_cell_angle_gamma   16.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Os
_chemical_formula_sum   'Li1 Ta2 Os1'
_cell_volume   68.9
_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  0.0  1.0
  Ta  Ta2  1  0.0  0.0  0.05  1.0
  Ta  Ta3  1  0.0  0.0  0.11  1.0
  Os  Os1  1  0.0  0.0  0.58  1.0

data_LiTa2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   2.86
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   99.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTa2Os
_chemical_formula_sum   'Li2 Ta4 Os2'
_cell_volume   137.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.89  1.0
  Ta  Ta2  2  0.0  0.0  0.95  1.0
  Os  Os3  2  -0.0  0.0  0.42  1.0

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