data_[Rb4Tl2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  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 [P1]
_cell_length_a [8.5727]
_cell_length_b [9.1651]
_cell_length_c [9.2312]
_cell_angle_alpha [85.8642]
_cell_angle_beta [63.3964]
_cell_angle_gamma [63.7494]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2TlPSe4]
_chemical_formula_sum '[Rb4 Tl2 P2 Se8]'
_cell_volume [574.4031]
_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
[
  Rb  Rb0  1  0.2174  0.9552  0.5438  1.0
  Rb  Rb1  1  0.6268  0.9920  0.0004  1.0
  Rb  Rb2  1  0.7168  0.0391  0.4593  1.0
  Rb  Rb3  1  0.8065  0.4978  0.5102  1.0
  Tl  Tl4  1  0.4655  0.5293  0.1185  1.0
  Tl  Tl5  1  0.9793  0.3820  0.9693  1.0
  P  P6  1  0.1476  0.9460  0.9747  1.0
  P  P7  1  0.2863  0.5288  0.5514  1.0
  Se  Se8  1  0.0987  0.1424  0.1603  1.0
  Se  Se9  1  0.1224  0.7379  0.1190  1.0
  Se  Se10  1  0.3196  0.3871  0.7575  1.0
  Se  Se11  1  0.3381  0.3390  0.3575  1.0
  Se  Se12  1  0.4584  0.8564  0.7791  1.0
  Se  Se13  1  0.6627  0.6475  0.1998  1.0
  Se  Se14  1  0.7811  0.2997  0.8534  1.0
  Se  Se15  1  0.9728  0.7196  0.6459  1.0
]