data_[Ca8Hg4H2]
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/m]
_cell_length_a [6.6005]
_cell_length_b [6.9238]
_cell_length_c [9.0258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca4Hg2H]
_chemical_formula_sum '[Ca8 Hg4 H2]'
_cell_volume [391.5436]
_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  0.4780  0.0050  0.7189  1.0
  Ca  Ca1  2  0.0661  0.7500  0.3573  1.0
  Ca  Ca2  2  0.1315  0.7500  0.9421  1.0
  Hg  Hg3  2  0.2016  0.2500  0.4067  1.0
  Hg  Hg4  2  0.3179  0.2500  0.9725  1.0
  H  H5  2  0.2896  0.7500  0.2090  1.0
]