data_Zr2GeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   137.0
_cell_angle_beta   137.0
_cell_angle_gamma   62.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GeBi
_chemical_formula_sum   'Zr2 Ge1 Bi1'
_cell_volume   89.03
_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  0.12  0.0  0.47  1.0
  Zr  Zr3  1  0.0  0.0  0.95  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.12  0.47  1.0

data_Zr2GeBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   5.79
_cell_angle_alpha   111.5
_cell_angle_beta   111.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GeBi
_chemical_formula_sum   'Zr2 Ge1 Bi1'
_cell_volume   89.03
_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  0.47  0.35  0.35  1.0
  Zr  Zr1  1  0.95  0.95  0.95  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.35  0.47  0.35  1.0

Zr Zr Ge Bi
Zr Zr Ge Bi 0 3 o o o 1 2 o o + 