data_CaFePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   148.41
_cell_angle_beta   141.73
_cell_angle_gamma   50.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFePt
_chemical_formula_sum   'Ca1 Fe1 Pt1'
_cell_volume   59.57
_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
  Ca  Ca0  1  0.0  0.0  0.25  1.0
  Fe  Fe1  1  0.0  0.0  0.36  1.0
  Pt  Pt2  1  0.0  0.0  1.0  1.0

data_CaFePt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.73
_cell_length_c   5.69
_cell_angle_alpha   109.13
_cell_angle_beta   105.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFePt
_chemical_formula_sum   'Ca1 Fe1 Pt1'
_cell_volume   59.57
_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
  Ca  Ca0  1  0.75  0.75  0.75  1.0
  Fe  Fe1  1  0.64  0.64  0.64  1.0
  Pt  Pt2  1  0.0  0.0  0.0  1.0

Ca Fe Pt
Ca Fe Pt 0 1 o o o 0 2 o o - 