data_[Ca4Sn2Hg5]
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 [P2/m]
_cell_length_a [8.0512]
_cell_length_b [3.8475]
_cell_length_c [10.0708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4Sn2Hg5]
_chemical_formula_sum '[Ca4 Sn2 Hg5]'
_cell_volume [309.7320]
_cell_formula_units_Z [1]
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  0.1855  0.5000  0.8864  1.0
  Ca  Ca1  2  0.2685  0.5000  0.4272  1.0
  Sn  Sn2  2  0.0720  0.0000  0.6357  1.0
  Hg  Hg3  2  0.1681  0.0000  0.1442  1.0
  Hg  Hg4  2  0.4576  0.0000  0.6888  1.0
  Hg  Hg5  1  0.5000  0.0000  0.0000  1.0
]