data_[Ca13Hg2]
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 [P-1]
_cell_length_a [7.2498]
_cell_length_b [8.9846]
_cell_length_c [10.1700]
_cell_angle_alpha [64.2019]
_cell_angle_beta [87.3364]
_cell_angle_gamma [78.8263]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca13Hg2]
_chemical_formula_sum '[Ca13 Hg2]'
_cell_volume [584.5764]
_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  0.0387  0.5479  0.6558  1.0
  Ca  Ca1  2  0.1802  0.0145  0.6420  1.0
  Ca  Ca2  2  0.2363  0.5914  0.9843  1.0
  Ca  Ca3  2  0.2891  0.1117  0.2450  1.0
  Ca  Ca4  2  0.4428  0.2210  0.8597  1.0
  Ca  Ca5  2  0.4827  0.3452  0.4248  1.0
  Ca  Ca6  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg7  2  0.1945  0.7322  0.3268  1.0
]