data_[Be4Tl12Br24]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.9919]
_cell_length_b [15.2055]
_cell_length_c [7.1788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Be(TlBr2)3]
_chemical_formula_sum '[Be4 Tl12 Br24]'
_cell_volume [1418.1629]
_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  0.2030  0.4433  1.0
  Tl  Tl1  8  0.1767  0.1041  0.0089  1.0
  Tl  Tl2  4  0.0000  0.4251  0.1466  1.0
  Br  Br3  8  0.1359  0.2705  0.3145  1.0
  Br  Br4  8  0.1577  0.4519  0.8433  1.0
  Br  Br5  4  0.0000  0.0652  0.3474  1.0
  Br  Br6  4  0.0000  0.2128  0.7437  1.0
]