data_[Ca4Sn6Hg4]
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 [Cmmm]
_cell_length_a [4.8114]
_cell_length_b [21.6109]
_cell_length_c [3.6709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca2Sn3Hg2]
_chemical_formula_sum '[Ca4 Sn6 Hg4]'
_cell_volume [381.6970]
_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  0.0000  0.1537  0.0000  1
  Sn  Sn1  4  0.0000  0.4270  0.5000  1
  Sn  Sn2  2  0.0000  0.0000  0.0000  1
  Hg  Hg3  4  0.0000  0.2871  0.5000  1
]