data_[Tl1P2Pt1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1907]
_cell_length_b [3.1907]
_cell_length_c [7.7192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TlP2Pt]
_chemical_formula_sum '[Tl1 P2 Pt1]'
_cell_volume [78.5862]
_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  0.5000  0.5000  0.7196  1
  P  P1  1  0.0000  0.0000  0.1105  1
  P  P2  1  0.5000  0.5000  0.2446  1
  Pt  Pt3  1  0.0000  0.0000  0.4253  1
]