data_[Be12Tl4]
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
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8601]
_cell_length_b [4.8601]
_cell_length_c [10.8481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Be3Tl]
_chemical_formula_sum '[Be12 Tl4]'
_cell_volume [221.9050]
_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  6  0.0000  0.5000  0.0000  1
  Be  Be1  6  0.1700  0.3400  0.7500  1
  Tl  Tl2  2  0.0000  0.0000  0.0000  1
  Tl  Tl3  2  0.3333  0.6667  0.2500  1
]