data_LaNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.04
_cell_angle_alpha   115.1
_cell_angle_beta   115.1
_cell_angle_gamma   37.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiHg2
_chemical_formula_sum   'La1 Ni1 Hg2'
_cell_volume   91.86
_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  0.37  0.0  0.26  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.37  0.0  0.56  1.0
  Hg  Hg1  1  0.36  0.0  0.95  1.0

data_LaNiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   5.04
_cell_length_c   5.8
_cell_angle_alpha   115.1
_cell_angle_beta   108.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiHg2
_chemical_formula_sum   'La1 Ni1 Hg2'
_cell_volume   91.86
_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  La0  1  0.0  0.26  0.37  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.56  0.37  1.0
  Hg  Hg3  1  0.0  0.95  0.36  1.0

La Ni Hg Hg
La Ni Hg Hg 0 3 o o - 0 2 o o o 0 1 o o o 1 3 o o - 