data_[Tl4P2Au2]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9479]
_cell_length_b [7.8476]
_cell_length_c [3.1476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2PAu]
_chemical_formula_sum '[Tl4 P2 Au2]'
_cell_volume [190.3612]
_cell_formula_units_Z [2]
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  4  0.2500  0.2500  0.0000  1
  P  P1  2  0.0000  0.0000  0.5000  1
  Au  Au2  2  0.0000  0.5000  0.5000  1
]