data_Zr2SiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SiBi
_chemical_formula_sum   'Zr2 Si1 Bi1'
_cell_volume   86.36
_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  Zr2  1  0.65  0.65  0.65  1.0
  Zr  Zr3  1  0.65  0.65  0.3  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.98  1.0

data_Zr2SiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2SiBi
_chemical_formula_sum   'Zr4 Si2 Bi2'
_cell_volume   172.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.15  0.5  0.3  1.0
  Zr  Zr1  2  0.15  0.5  0.65  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Bi  Bi3  2  0.0  0.0  0.98  1.0

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