data_BaTaSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07
_cell_length_b   8.07
_cell_length_c   8.07
_cell_angle_alpha   151.21
_cell_angle_beta   151.01
_cell_angle_gamma   41.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaSn2
_chemical_formula_sum   'Ba1 Ta1 Sn2'
_cell_volume   122.5
_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  0.0  0.0  1.0
  Ta  Ta3  1  0.01  0.0  0.1  1.0
  Sn  Sn1  1  0.0  0.02  0.5  1.0
  Sn  Sn2  1  0.0  0.0  0.6  1.0

data_BaTaSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.04
_cell_length_c   8.07
_cell_angle_alpha   104.49
_cell_angle_beta   104.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaSn2
_chemical_formula_sum   'Ba1 Ta1 Sn2'
_cell_volume   122.5
_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  1.0  1.0  1.0  1.0
  Ta  Ta1  1  0.9  0.9  0.9  1.0
  Sn  Sn2  1  0.4  0.4  0.4  1.0
  Sn  Sn3  1  0.5  0.52  0.52  1.0

Ba Ta Sn Sn
Ba Ta Sn Sn 0 1 o o o 2 3 o o o 