data_ZrFe2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   2.77
_cell_angle_alpha   101.21
_cell_angle_beta   101.21
_cell_angle_gamma   116.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Pt
_chemical_formula_sum   'Zr1 Fe2 Pt1'
_cell_volume   61.02
_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  Zr3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.85  0.18  0.29  1.0
  Fe  Fe1  1  0.85  0.82  0.29  1.0
  Pt  Pt2  1  0.72  0.0  0.0  1.0

data_ZrFe2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   5.12
_cell_length_c   5.13
_cell_angle_alpha   117.25
_cell_angle_beta   101.21
_cell_angle_gamma   98.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Pt
_chemical_formula_sum   'Zr1 Fe2 Pt1'
_cell_volume   61.02
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.11  0.82  0.68  1.0
  Fe  Fe2  1  0.46  0.18  0.03  1.0
  Pt  Pt3  1  0.0  0.0  0.72  1.0

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