data_TlFePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   5.07
_cell_angle_alpha   100.06
_cell_angle_beta   100.06
_cell_angle_gamma   34.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFePt2
_chemical_formula_sum   'Tl1 Fe1 Pt2'
_cell_volume   68.09
_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
  Tl  Tl3  1  0.24  0.0  0.42  1.0
  Fe  Fe0  1  0.65  0.0  0.99  1.0
  Pt  Pt1  1  0.39  0.0  0.82  1.0
  Pt  Pt2  1  0.74  0.0  0.24  1.0

data_TlFePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.89
_cell_length_c   5.07
_cell_angle_alpha   100.06
_cell_angle_beta   90.0
_cell_angle_gamma   107.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFePt2
_chemical_formula_sum   'Tl1 Fe1 Pt2'
_cell_volume   68.09
_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
  Tl  Tl0  1  0.0  0.76  0.58  1.0
  Fe  Fe1  1  0.0  0.35  0.01  1.0
  Pt  Pt2  1  0.0  0.26  0.76  1.0
  Pt  Pt3  1  0.0  0.61  0.18  1.0

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