data_BaTiSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   126.21
_cell_angle_beta   126.21
_cell_angle_gamma   79.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiSi2
_chemical_formula_sum   'Ba1 Ti1 Si2'
_cell_volume   87.17
_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  0.98  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.0  0.34  0.99  1.0
  Si  Si2  1  0.34  0.0  0.99  1.0

data_BaTiSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   129.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTiSi2
_chemical_formula_sum   'Ba2 Ti2 Si4'
_cell_volume   174.34
_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  2  0.02  0.0  0.02  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Si  Si2  4  0.18  0.17  0.35  1.0

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