data_[Li4Ca4Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.7346]
_cell_length_b [7.8567]
_cell_length_c [8.0875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiCaHg]
_chemical_formula_sum '[Li4 Ca4 Hg4]'
_cell_volume [300.8447]
_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
[
  Li  Li0  4  0.0000  0.3071  0.1601  1.0
  Ca  Ca1  2  0.0000  0.0000  0.8751  1.0
  Ca  Ca2  2  0.0000  0.5000  0.7788  1.0
  Hg  Hg3  4  0.0000  0.2106  0.4891  1.0
]