data_ZrSiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   137.09
_cell_angle_beta   137.09
_cell_angle_gamma   62.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiBi2
_chemical_formula_sum   'Zr1 Si1 Bi2'
_cell_volume   98.31
_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
  Zr  Zr3  1  0.19  0.0  0.56  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.12  1.0
  Bi  Bi1  1  0.0  0.19  0.56  1.0

data_ZrSiBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.99
_cell_angle_alpha   111.45
_cell_angle_beta   111.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiBi2
_chemical_formula_sum   'Zr1 Si1 Bi2'
_cell_volume   98.31
_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
  Zr  Zr0  1  0.56  0.37  0.37  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.12  0.12  0.12  1.0
  Bi  Bi3  1  0.37  0.56  0.37  1.0

Zr Si Bi Bi
Zr Si Bi Bi 0 3 o o o 1 2 o o o 