data_[Ca2Hg8]
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 [C2/m]
_cell_length_a [8.9585]
_cell_length_b [5.5166]
_cell_length_c [5.7143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaHg4]
_chemical_formula_sum '[Ca2 Hg8]'
_cell_volume [259.7030]
_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  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg1  4  0.1005  0.5000  0.7847  1.0
  Hg  Hg2  4  0.2094  0.0000  0.6248  1.0
]