data_BaSiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   5.25
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   96.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiBi2
_chemical_formula_sum   'Ba1 Si1 Bi2'
_cell_volume   132.35
_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  0.49  0.63  0.81  1.0
  Si  Si3  1  0.26  0.0  0.44  1.0
  Bi  Bi1  1  0.47  0.0  0.29  1.0
  Bi  Bi2  1  0.46  0.63  0.79  1.0

data_BaSiBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   5.25
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   96.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiBi2
_chemical_formula_sum   'Ba1 Si1 Bi2'
_cell_volume   132.35
_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  0.49  0.63  0.81  1.0
  Si  Si1  1  0.26  0.0  0.44  1.0
  Bi  Bi2  1  0.46  0.63  0.79  1.0
  Bi  Bi3  1  0.47  0.0  0.29  1.0

Ba Si Bi Bi
Ba Si Bi Bi 0 3 o o o 1 2 o o o 