data_LiCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2Hg
_chemical_formula_sum   'Li1 Cr2 Hg1'
_cell_volume   62.02
_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  0.79  1.0
  Cr  Cr0  1  0.43  0.43  0.17  1.0
  Cr  Cr1  1  0.0  0.0  0.66  1.0
  Hg  Hg2  1  0.43  0.43  0.81  1.0

data_LiCr2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCr2Hg
_chemical_formula_sum   'Li2 Cr4 Hg2'
_cell_volume   124.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.79  1.0
  Cr  Cr1  2  0.0  0.0  0.66  1.0
  Cr  Cr2  2  0.43  0.0  0.17  1.0
  Hg  Hg3  2  0.43  0.0  0.81  1.0

Li Cr Cr Hg
Li Cr Cr Hg 0 2 o o o 0 3 o o o 0 3 o - o 0 3 - o o 1 1 + o o 1 1 o + o 1 3 o o - 2 3 o o o 