data_[Ca4Zn2Hg5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.8607]
_cell_length_b [3.9751]
_cell_length_c [9.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4Zn2Hg5]
_chemical_formula_sum '[Ca4 Zn2 Hg5]'
_cell_volume [288.7550]
_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  0.2046  0.5000  0.1359  1
  Ca  Ca1  2  0.2647  0.5000  0.6074  1
  Zn  Zn2  2  0.0622  0.0000  0.3777  1
  Hg  Hg3  2  0.1395  0.0000  0.8673  1
  Hg  Hg4  2  0.4111  0.0000  0.3486  1
  Hg  Hg5  1  0.5000  0.0000  0.0000  1
]