data_[Ca14Al4Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.9225]
_cell_length_b [11.6864]
_cell_length_c [7.9558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca7(AlHg)2]
_chemical_formula_sum '[Ca14 Al4 Hg4]'
_cell_volume [736.5895]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  8  0.2500  0.2500  0.2860  1
  Ca  Ca1  4  0.0000  0.5000  0.2648  1
  Ca  Ca2  2  0.0000  0.0000  0.0000  1
  Al  Al3  4  0.1637  0.0000  0.5000  1
  Hg  Hg4  4  0.0000  0.2972  0.0000  1
]