data_[Cs4Tl12As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0200]
_cell_length_b [7.1089]
_cell_length_c [13.1333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsTl3As]
_chemical_formula_sum '[Cs4 Tl12 As4]'
_cell_volume [728.5615]
_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
[
  Cs  Cs0  4  0.2367  0.6687  0.2039  1.0
  Tl  Tl1  4  0.0049  0.1598  0.1451  1.0
  Tl  Tl2  4  0.2647  0.1527  0.0600  1.0
  Tl  Tl3  4  0.4719  0.2171  0.4090  1.0
  As  As4  4  0.1972  0.0163  0.4090  1.0
]