data_Ba2LiTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   115.49
_cell_angle_beta   115.49
_cell_angle_gamma   98.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiTa2
_chemical_formula_sum   'Ba2 Li1 Ta2'
_cell_volume   179.1
_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
  Ba  Ba0  1  0.0  0.31  0.04  1.0
  Ba  Ba1  1  0.31  0.0  0.04  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.19  1.0
  Ta  Ta4  1  0.0  0.0  0.96  1.0

data_Ba2LiTa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.15
_cell_length_b   9.38
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   130.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2LiTa2
_chemical_formula_sum   'Ba4 Li2 Ta4'
_cell_volume   358.2
_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
  Ba  Ba0  4  0.34  0.34  0.96  1.0
  Li  Li1  2  0.0  0.0  0.0  1.0
  Ta  Ta2  2  0.0  0.0  0.04  1.0
  Ta  Ta3  2  0.0  0.0  0.81  1.0

Ba Ba Li Ta Ta