data_[Li1Ca2In1Hg6]
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
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5213]
_cell_length_b [5.6644]
_cell_length_c [8.9294]
_cell_angle_alpha [108.0527]
_cell_angle_beta [98.0259]
_cell_angle_gamma [100.3160]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCa2InHg6]
_chemical_formula_sum '[Li1 Ca2 In1 Hg6]'
_cell_volume [255.4783]
_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
[
  Li  Li0  1  0.5000  0.0000  0.5000  1.0
  Ca  Ca1  2  0.0661  0.4083  0.7891  1.0
  In  In2  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  2  0.0603  0.8190  0.5983  1.0
  Hg  Hg4  2  0.4325  0.3974  0.3152  1.0
  Hg  Hg5  2  0.4643  0.8114  0.1143  1.0
]