data_TaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17
_cell_length_b   9.17
_cell_length_c   9.17
_cell_angle_alpha   163.28
_cell_angle_beta   153.77
_cell_angle_gamma   31.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2
_chemical_formula_sum   'Ta2 Si4'
_cell_volume   98.0
_cell_formula_units_Z   2
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
  Ta  Ta4  1  0.0  0.04  0.97  1.0
  Ta  Ta5  1  0.33  0.04  0.86  1.0
  Si  Si0  1  0.33  0.96  0.16  1.0
  Si  Si1  1  0.0  0.12  0.67  1.0
  Si  Si2  1  0.33  0.96  0.54  1.0
  Si  Si3  1  0.0  0.12  0.29  1.0

data_TaSi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.67
_cell_length_b   4.16
_cell_length_c   9.17
_cell_angle_alpha   103.12
_cell_angle_beta   98.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaSi2
_chemical_formula_sum   'Ta2 Si4'
_cell_volume   98.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ta  Ta0  2  0.22  0.05  0.22  1.0
  Si  Si1  2  0.08  0.33  0.16  1.0
  Si  Si2  2  0.46  0.71  0.54  1.0

Ta Ta Si Si Si Si