data_[Ca12Hg4S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9630]
_cell_length_b [8.0245]
_cell_length_c [12.3455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Hg2S]
_chemical_formula_sum '[Ca12 Hg4 S2]'
_cell_volume [581.8846]
_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  4  0.1125  0.6816  0.9424  1
  Ca  Ca1  4  0.2820  0.1865  0.9402  1
  Ca  Ca2  4  0.3737  0.5335  0.7465  1
  Hg  Hg3  4  0.1991  0.6073  0.2475  1
  S  S4  2  0.5000  0.0000  0.5000  1
]