data_[Ti6Tl4P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.6952]
_cell_length_b [20.4083]
_cell_length_c [10.2708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ti3Tl2P3]
_chemical_formula_sum '[Ti6 Tl4 P6]'
_cell_volume [984.1591]
_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
[
  Ti  Ti0  4  0.2500  0.1118  0.4054  1
  Ti  Ti1  2  0.2500  0.0000  0.5976  1
  Tl  Tl2  4  0.2500  0.0791  0.8900  1
  P  P3  4  0.2500  0.1325  0.6368  1
  P  P4  2  0.2500  0.0000  0.3456  1
]