data_Zr2FePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.22
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   91.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FePt
_chemical_formula_sum   'Zr2 Fe1 Pt1'
_cell_volume   70.03
_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  0.54  0.61  0.18  1.0
  Zr  Zr3  1  0.54  0.61  0.59  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.93  0.0  0.38  1.0

data_Zr2FePt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.22
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   91.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FePt
_chemical_formula_sum   'Zr2 Fe1 Pt1'
_cell_volume   70.03
_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  0.54  0.61  0.18  1.0
  Zr  Zr1  1  0.54  0.61  0.59  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.93  0.0  0.38  1.0

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