data_[Al4Hg4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.0006]
_cell_length_b [3.0757]
_cell_length_c [3.8164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlHgB]
_chemical_formula_sum '[Al4 Hg4 B4]'
_cell_volume [232.5145]
_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
[
  Al  Al0  4  0.1937  0.0000  0.8573  1
  Hg  Hg1  4  0.0597  0.0000  0.8029  1
  B  B2  4  0.2495  0.0000  0.4029  1
]