data_TaSi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   4.15
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Bi
_chemical_formula_sum   'Ta1 Si2 Bi1'
_cell_volume   78.43
_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  Ta3  1  0.79  0.0  0.64  1.0
  Si  Si1  1  0.0  0.07  0.64  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.79  0.07  0.0  1.0

data_TaSi2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   4.15
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Bi
_chemical_formula_sum   'Ta1 Si2 Bi1'
_cell_volume   78.43
_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  0.79  0.0  0.64  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.07  0.64  1.0
  Bi  Bi3  1  0.79  0.07  0.0  1.0

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