data_Fe2PPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   135.59
_cell_angle_beta   135.59
_cell_angle_gamma   64.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2PPt
_chemical_formula_sum   'Fe2 P1 Pt1'
_cell_volume   52.11
_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
  Fe  Fe0  1  0.0  0.8  0.01  1.0
  Fe  Fe1  1  0.8  0.0  0.01  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.02  1.0

data_Fe2PPt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   122.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2PPt
_chemical_formula_sum   'Fe4 P2 Pt2'
_cell_volume   104.22
_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
  Fe  Fe0  4  0.39  0.4  0.79  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Pt  Pt2  2  0.48  0.5  0.98  1.0

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