data_ZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.95
_cell_angle_alpha   105.63
_cell_angle_beta   105.63
_cell_angle_gamma   37.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2
_chemical_formula_sum   'Zr2 Fe4'
_cell_volume   89.07
_cell_formula_units_Z   2
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  Zr4  1  0.66  0.0  0.77  1.0
  Zr  Zr5  1  0.17  0.0  0.94  1.0
  Fe  Fe0  1  0.9  0.0  0.78  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.92  0.0  0.92  1.0
  Fe  Fe3  1  0.15  0.0  0.85  1.0

data_ZrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.04
_cell_length_c   5.95
_cell_angle_alpha   105.63
_cell_angle_beta   90.0
_cell_angle_gamma   109.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2
_chemical_formula_sum   'Zr2 Fe4'
_cell_volume   89.07
_cell_formula_units_Z   2
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  0.34  0.23  1.0
  Zr  Zr1  1  0.0  0.83  0.06  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.08  0.08  1.0
  Fe  Fe4  1  0.0  0.1  0.22  1.0
  Fe  Fe5  1  0.0  0.85  0.15  1.0

Zr Zr Fe Fe Fe Fe
Zr Zr Fe Fe Fe Fe 0 2 o o o 0 4 o o o 1 5 o o o 2 4 o o o 3 4 - o - 