data_[Ca16Hg4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.2671]
_cell_length_b [9.2671]
_cell_length_c [9.2671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ca4HgAs]
_chemical_formula_sum '[Ca16 Hg4 As4]'
_cell_volume [795.8577]
_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
[
  Ca  Ca0  16  0.1260  0.1260  0.6260  1
  Hg  Hg1  4  0.2500  0.2500  0.2500  1
  As  As2  4  0.0000  0.0000  0.0000  1
]