data_[Tl4P4Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0250]
_cell_length_b [6.4446]
_cell_length_c [6.4316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlPSe4]
_chemical_formula_sum '[Tl4 P4 Se16]'
_cell_volume [614.1483]
_cell_formula_units_Z [4]
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  0.0000  0.2601  0.7500  1
  P  P1  4  0.2500  0.2500  0.5000  1
  Se  Se2  8  0.0863  0.2853  0.4021  1
  Se  Se3  8  0.2062  0.1365  0.0657  1
]