data_SrFePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   139.81
_cell_angle_beta   121.98
_cell_angle_gamma   72.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFePt2
_chemical_formula_sum   'Sr1 Fe1 Pt2'
_cell_volume   80.25
_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
  Sr  Sr3  1  0.0  0.0  0.27  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.58  0.6  1.0
  Pt  Pt2  1  0.82  0.0  0.67  1.0

data_SrFePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.15
_cell_length_c   5.31
_cell_angle_alpha   119.01
_cell_angle_beta   110.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFePt2
_chemical_formula_sum   'Sr1 Fe1 Pt2'
_cell_volume   80.25
_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
  Sr  Sr0  1  0.0  0.27  0.27  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.67  0.85  1.0
  Pt  Pt3  1  0.42  0.02  0.02  1.0

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