data_[Ca4Mg12Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5522]
_cell_length_b [4.4342]
_cell_length_c [8.1615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMg3Hg2]
_chemical_formula_sum '[Ca4 Mg12 Hg8]'
_cell_volume [595.2454]
_cell_formula_units_Z [4]
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  0.1126  0.0000  0.1431  1.0
  Mg  Mg1  4  0.0704  0.0000  0.6689  1.0
  Mg  Mg2  4  0.1587  0.5000  0.4928  1.0
  Mg  Mg3  4  0.1876  0.5000  0.8962  1.0
  Hg  Hg4  4  0.0067  0.5000  0.7988  1.0
  Hg  Hg5  4  0.2422  0.0000  0.7252  1.0
]