data_Ba2ZnFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   4.46
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   102.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnFe
_chemical_formula_sum   'Ba2 Zn1 Fe1'
_cell_volume   125.82
_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
  Ba  Ba0  1  0.75  0.23  0.57  1.0
  Ba  Ba1  1  0.47  0.23  0.82  1.0
  Zn  Zn3  1  0.11  0.0  0.69  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_Ba2ZnFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   4.46
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   102.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnFe
_chemical_formula_sum   'Ba2 Zn1 Fe1'
_cell_volume   125.82
_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
  Ba  Ba0  1  0.47  0.23  0.82  1.0
  Ba  Ba1  1  0.75  0.23  0.57  1.0
  Zn  Zn2  1  0.11  0.0  0.69  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Ba Ba Zn Fe
Ba Ba Zn Fe 0 2 + o o 1 2 o o o 1 3 + o + 1 3 o o + 2 3 o o + 