data_Zr2FeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   137.04
_cell_angle_beta   137.04
_cell_angle_gamma   62.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeBi
_chemical_formula_sum   'Zr2 Fe1 Bi1'
_cell_volume   80.98
_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  0.05  0.0  0.4  1.0
  Zr  Zr3  1  0.0  0.0  0.8  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.05  0.4  1.0

data_Zr2FeBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.61
_cell_angle_alpha   111.48
_cell_angle_beta   111.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeBi
_chemical_formula_sum   'Zr2 Fe1 Bi1'
_cell_volume   80.98
_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  0.2  0.0  0.2  1.0
  Zr  Zr1  1  0.6  0.0  0.65  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.65  0.05  0.65  1.0

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