data_LaNbHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   129.5
_cell_angle_beta   129.5
_cell_angle_gamma   74.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNbHg2
_chemical_formula_sum   'La1 Nb1 Hg2'
_cell_volume   97.77
_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
  La  La2  1  0.0  0.0  0.4  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.36  0.0  0.2  1.0
  Hg  Hg1  1  0.0  0.36  0.2  1.0

data_LaNbHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   127.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaNbHg2
_chemical_formula_sum   'La2 Nb2 Hg4'
_cell_volume   195.54
_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
  La  La0  2  0.1  0.5  0.6  1.0
  Nb  Nb1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  4  0.48  0.32  0.15  1.0

La Nb Hg Hg
La Nb Hg Hg 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 