data_Ba2TaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   7.29
_cell_angle_alpha   95.3
_cell_angle_beta   95.3
_cell_angle_gamma   34.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaSi
_chemical_formula_sum   'Ba2 Ta1 Si1'
_cell_volume   125.24
_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  0.61  0.0  0.75  1.0
  Ba  Ba1  1  0.2  0.0  0.51  1.0
  Ta  Ta3  1  0.91  0.0  0.63  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_Ba2TaSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.51
_cell_length_c   7.29
_cell_angle_alpha   95.3
_cell_angle_beta   90.0
_cell_angle_gamma   107.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaSi
_chemical_formula_sum   'Ba2 Ta1 Si1'
_cell_volume   125.24
_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  0.39  0.25  1.0
  Ba  Ba1  1  0.0  0.8  0.49  1.0
  Ta  Ta2  1  0.0  0.09  0.37  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Ba Ba Ta Si
Ba Ba Ta Si 0 2 o o o 0 3 + o + 1 2 - o o 2 3 + o + 