data_LiTaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   152.09
_cell_angle_beta   152.09
_cell_angle_gamma   39.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaIn
_chemical_formula_sum   'Li1 Ta1 In1'
_cell_volume   52.9
_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  Li1  1  0.0  0.0  0.97  1.0
  Ta  Ta2  1  0.0  0.0  0.88  1.0
  In  In0  1  0.0  0.0  0.58  1.0

data_LiTaIn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   109.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTaIn
_chemical_formula_sum   'Li2 Ta2 In2'
_cell_volume   105.81
_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  0.47  0.5  0.97  1.0
  Ta  Ta1  2  0.38  0.5  0.88  1.0
  In  In2  2  0.08  0.5  0.58  1.0

Li Ta In
Li Ta In 0 1 o o o 1 2 o o o 