data_ZrFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.19
_cell_angle_alpha   100.64
_cell_angle_beta   100.64
_cell_angle_gamma   40.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Bi
_chemical_formula_sum   'Zr1 Fe2 Bi1'
_cell_volume   76.4
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.53  0.0  0.9  1.0
  Fe  Fe2  1  0.45  0.0  0.19  1.0
  Bi  Bi0  1  0.99  0.0  0.55  1.0

data_ZrFe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.8
_cell_length_c   5.19
_cell_angle_alpha   100.64
_cell_angle_beta   90.0
_cell_angle_gamma   110.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Bi
_chemical_formula_sum   'Zr1 Fe2 Bi1'
_cell_volume   76.4
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.47  0.1  1.0
  Fe  Fe2  1  0.0  0.55  0.81  1.0
  Bi  Bi3  1  0.0  0.01  0.45  1.0

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