data_TaSi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi5
_chemical_formula_sum   'Ta1 Si5'
_cell_volume   90.45
_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
  Ta  Ta5  1  0.0  0.0  0.0  1.0
  Si  Si0  1  0.41  0.39  0.0  1.0
  Si  Si1  1  0.0  0.79  0.0  1.0
  Si  Si2  1  0.79  0.09  0.24  1.0
  Si  Si3  1  0.21  0.09  0.24  1.0
  Si  Si4  1  0.41  0.0  0.24  1.0

data_TaSi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi5
_chemical_formula_sum   'Ta1 Si5'
_cell_volume   90.45
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  -0.0  0.41  0.39  1.0
  Si  Si2  1  0.0  0.0  0.79  1.0
  Si  Si3  1  0.24  0.21  0.09  1.0
  Si  Si4  1  0.24  0.41  0.0  1.0
  Si  Si5  1  0.24  0.79  0.09  1.0

Ta Si Si Si Si Si