data_[Rb8Ti4As4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0301]
_cell_length_b [19.1762]
_cell_length_c [13.6118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2TiAsS5]
_chemical_formula_sum '[Rb8 Ti4 As4 S20]'
_cell_volume [1051.9521]
_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
[
  Rb  Rb0  4  0.0000  0.1269  0.3198  1.0
  Rb  Rb1  4  0.0000  0.1338  0.6865  1.0
  Ti  Ti2  4  0.0000  0.2054  0.0337  1.0
  As  As3  4  0.0000  0.4305  0.4326  1.0
  S  S4  4  0.0000  0.0611  0.0176  1.0
  S  S5  4  0.0000  0.3067  0.6361  1.0
  S  S6  4  0.0000  0.3147  0.3996  1.0
  S  S7  4  0.0000  0.3174  0.0019  1.0
  S  S8  4  0.0000  0.4866  0.2962  1.0
]