data_ZnFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.09
_cell_angle_alpha   104.3
_cell_angle_beta   104.3
_cell_angle_gamma   44.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2Bi
_chemical_formula_sum   'Zn1 Fe2 Bi1'
_cell_volume   70.84
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  1.0  0.0  0.78  1.0
  Fe  Fe2  1  0.09  0.0  0.12  1.0
  Bi  Bi0  1  0.54  0.0  0.45  1.0

data_ZnFe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.56
_cell_length_c   5.09
_cell_angle_alpha   104.3
_cell_angle_beta   90.0
_cell_angle_gamma   112.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2Bi
_chemical_formula_sum   'Zn1 Fe2 Bi1'
_cell_volume   70.84
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.22  1.0
  Fe  Fe2  1  0.0  0.91  0.88  1.0
  Bi  Bi3  1  0.0  0.46  0.55  1.0

Zn Fe Fe Bi
Zn Fe Fe Bi 0 2 o o o 0 1 - o - 1 3 o o o 2 3 o o o 