data_[Ca12Hg4H2]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8304]
_cell_length_b [7.8402]
_cell_length_c [12.0138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Hg2H]
_chemical_formula_sum '[Ca12 Hg4 H2]'
_cell_volume [542.0228]
_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  0.1235  0.6773  0.9477  1
  Ca  Ca1  4  0.2822  0.1855  0.9446  1
  Ca  Ca2  4  0.3700  0.5232  0.7543  1
  Hg  Hg3  4  0.1966  0.6100  0.2466  1
  H  H4  2  0.5000  0.0000  0.5000  1
]