data_[Ca10Hg8]
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 [P2_1/c]
_cell_length_a [8.3828]
_cell_length_b [8.4223]
_cell_length_c [8.0563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca5Hg4]
_chemical_formula_sum '[Ca10 Hg8]'
_cell_volume [534.0272]
_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  0.1811  0.1742  0.5586  1
  Ca  Ca1  4  0.2439  0.6677  0.7476  1
  Ca  Ca2  2  0.5000  0.0000  0.0000  1
  Hg  Hg3  4  0.0837  0.5351  0.3508  1
  Hg  Hg4  4  0.4804  0.1384  0.3648  1
]