data_[Be4Tl12Cl24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.4081]
_cell_length_b [14.5633]
_cell_length_c [6.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Be(TlCl2)3]
_chemical_formula_sum '[Be4 Tl12 Cl24]'
_cell_volume [1250.6279]
_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
[
  Be  Be0  4  0.0000  0.2027  0.4468  1.0
  Tl  Tl1  8  0.1772  0.1065  0.0113  1.0
  Tl  Tl2  4  0.0000  0.4202  0.1391  1.0
  Cl  Cl3  8  0.1314  0.2684  0.3224  1.0
  Cl  Cl4  8  0.1487  0.4576  0.8363  1.0
  Cl  Cl5  4  0.0000  0.0698  0.3544  1.0
  Cl  Cl6  4  0.0000  0.2121  0.7344  1.0
]