data_[Ca4Y4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7055]
_cell_length_b [29.2222]
_cell_length_c [4.9060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaYHg3]
_chemical_formula_sum '[Ca4 Y4 Hg12]'
_cell_volume [531.2341]
_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  0.0000  0.0768  0.7500  1
  Y  Y1  4  0.0000  0.2104  0.2500  1
  Hg  Hg2  4  0.0000  0.3167  0.2500  1
  Hg  Hg3  4  0.0000  0.3769  0.7500  1
  Hg  Hg4  4  0.0000  0.4747  0.7500  1
]