data_Zr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Fe
_chemical_formula_sum   'Zr2 Fe1'
_cell_volume   60.28
_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  Zr1  1  0.0  0.23  0.52  1.0
  Zr  Zr2  1  0.23  0.0  0.52  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Zr2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2Fe
_chemical_formula_sum   'Zr4 Fe2'
_cell_volume   120.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.11  0.11  0.52  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0

Zr Zr Fe
Zr Zr Fe 0 1 o o o 0 2 o o + 0 2 o o o 1 2 o o + 1 2 o o o 