data_[Rb2Tl2Ge2Se2S4]
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
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0410]
_cell_length_b [7.4828]
_cell_length_c [8.8402]
_cell_angle_alpha [86.8050]
_cell_angle_beta [66.6956]
_cell_angle_gamma [64.8832]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbTlGeSeS2]
_chemical_formula_sum '[Rb2 Tl2 Ge2 Se2 S4]'
_cell_volume [383.7702]
_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  2  0.1065  0.0693  0.6893  1
  Tl  Tl1  2  0.2989  0.3182  0.1054  1
  Ge  Ge2  2  0.4390  0.4531  0.6823  1
  Se  Se3  2  0.4467  0.8774  0.2594  1
  S  S4  2  0.2450  0.5182  0.5141  1
  S  S5  2  0.2525  0.6762  0.9034  1
]