data_LiCo2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   123.11
_cell_angle_beta   123.11
_cell_angle_gamma   84.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2Hg
_chemical_formula_sum   'Li1 Co2 Hg1'
_cell_volume   54.91
_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  Li3  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.07  0.0  0.6  1.0
  Co  Co1  1  0.0  0.0  0.21  1.0
  Hg  Hg2  1  0.0  0.07  0.6  1.0

data_LiCo2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   4.34
_cell_angle_alpha   118.44
_cell_angle_beta   118.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2Hg
_chemical_formula_sum   'Li1 Co2 Hg1'
_cell_volume   54.91
_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  0.0  0.0  0.0  1.0
  Co  Co1  1  0.21  0.21  0.21  1.0
  Co  Co2  1  0.6  0.54  0.54  1.0
  Hg  Hg3  1  0.54  0.6  0.54  1.0

Li Co Co Hg
Li Co Co Hg 0 2 o o o 1 3 o o o 