data_CaFe2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   39.58
_cell_angle_beta   39.58
_cell_angle_gamma   39.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Pt
_chemical_formula_sum   'Ca1 Fe2 Pt1'
_cell_volume   72.87
_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  0.14  1.0
  Fe  Fe1  1  0.0  0.0  0.97  1.0
  Fe  Fe2  1  0.0  0.0  0.73  1.0
  Pt  Pt3  1  0.0  0.0  0.46  1.0

data_CaFe2Pt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.85
_cell_length_b   3.96
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   113.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaFe2Pt
_chemical_formula_sum   'Ca2 Fe4 Pt2'
_cell_volume   145.74
_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
  Ca  Ca0  2  0.0  0.0  0.86  1.0
  Fe  Fe1  2  0.0  0.0  0.03  1.0
  Fe  Fe2  2  0.0  0.0  0.27  1.0
  Pt  Pt3  2  0.0  0.0  0.54  1.0

Ca Fe Fe Pt
Ca Fe Fe Pt 0 1 o o - 0 3 o o o 1 2 o o o 2 3 o o o 