data_[Tl8Ag8P8Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4508]
_cell_length_b [12.7970]
_cell_length_c [9.8563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlAgPSe3]
_chemical_formula_sum '[Tl8 Ag8 P8 Se24]'
_cell_volume [1308.2822]
_cell_formula_units_Z [8]
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  0.0824  0.1162  0.1202  1
  Tl  Tl1  4  0.3226  0.6729  0.8931  1
  Ag  Ag2  4  0.2113  0.5527  0.2892  1
  Ag  Ag3  4  0.3275  0.1829  0.7682  1
  P  P4  4  0.0466  0.0811  0.5042  1
  P  P5  4  0.4351  0.0229  0.0842  1
  Se  Se6  4  0.0704  0.1264  0.7239  1
  Se  Se7  4  0.1006  0.6868  0.1045  1
  Se  Se8  4  0.2279  0.0727  0.4127  1
  Se  Se9  4  0.2706  0.5888  0.5540  1
  Se  Se10  4  0.3790  0.1913  0.0459  1
  Se  Se11  4  0.4522  0.0004  0.7120  1
]