data_[Be4Tl4Cl12]
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 [C2/m]
_cell_length_a [11.3024]
_cell_length_b [8.8564]
_cell_length_c [5.5437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BeTlCl3]
_chemical_formula_sum '[Be4 Tl4 Cl12]'
_cell_volume [552.9632]
_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  0.3447  0.5000  1.0
  Tl  Tl1  4  0.1766  0.0000  0.2787  1.0
  Cl  Cl2  8  0.1120  0.2204  0.7128  1.0
  Cl  Cl3  4  0.0921  0.5000  0.3037  1.0
]