data_Li2CaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   131.0
_cell_angle_beta   131.0
_cell_angle_gamma   71.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaHg
_chemical_formula_sum   'Li2 Ca1 Hg1'
_cell_volume   90.74
_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  Li2  1  0.0  0.26  0.21  1.0
  Li  Li3  1  0.26  0.0  0.21  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.42  1.0

data_Li2CaHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   125.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2CaHg
_chemical_formula_sum   'Li4 Ca2 Hg2'
_cell_volume   181.49
_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  4  0.42  0.37  0.05  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.08  0.5  0.58  1.0

Li Li Ca Hg
Li Li Ca Hg 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 