data_[Ca2Sn2Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.0829]
_cell_length_b [7.0091]
_cell_length_c [11.8315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaSnHg6]
_chemical_formula_sum '[Ca2 Sn2 Hg12]'
_cell_volume [421.5120]
_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  0.5000  0.0000  0.6109  1.0
  Sn  Sn1  2  0.0000  0.0000  0.8679  1.0
  Hg  Hg2  4  0.0000  0.2218  0.1507  1.0
  Hg  Hg3  4  0.5000  0.2379  0.3538  1.0
  Hg  Hg4  2  0.0000  0.0000  0.4247  1.0
  Hg  Hg5  2  0.5000  0.0000  0.0877  1.0
]