data_[Ca6Hg6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.6547]
_cell_length_b [4.0024]
_cell_length_c [8.5525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaHg]
_chemical_formula_sum '[Ca6 Hg6]'
_cell_volume [358.6789]
_cell_formula_units_Z [6]
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  2  0.0572  0.0000  0.0084  1.0
  Ca  Ca1  2  0.2535  0.0000  0.6476  1.0
  Ca  Ca2  2  0.4204  0.0000  0.2922  1.0
  Hg  Hg3  2  0.2012  0.5000  0.3172  1.0
  Hg  Hg4  2  0.2621  0.5000  0.9552  1.0
  Hg  Hg5  2  0.4723  0.5000  0.6127  1.0
]