data_[Be4Tl4Br12]
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 [P2_1/c]
_cell_length_a [7.4999]
_cell_length_b [8.7081]
_cell_length_c [12.8261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4105]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BeTlBr3]
_chemical_formula_sum '[Be4 Tl4 Br12]'
_cell_volume [691.0841]
_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  0.2975  0.6609  0.9024  1.0
  Tl  Tl1  4  0.3198  0.1272  0.7599  1.0
  Br  Br2  4  0.1335  0.5137  0.7474  1.0
  Br  Br3  4  0.2028  0.6841  0.0266  1.0
  Br  Br4  4  0.4418  0.2057  0.0645  1.0
]