data_Nb2InHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02
_cell_length_b   10.02
_cell_length_c   10.02
_cell_angle_alpha   17.53
_cell_angle_beta   17.53
_cell_angle_gamma   17.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2InHg
_chemical_formula_sum   'Nb2 In1 Hg1'
_cell_volume   79.72
_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
  Nb  Nb2  1  0.0  0.0  0.4  1.0
  Nb  Nb3  1  0.0  0.0  0.2  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.8  1.0

data_Nb2InHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   3.05
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2InHg
_chemical_formula_sum   'Nb4 In2 Hg2'
_cell_volume   159.44
_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
  Nb  Nb0  2  0.0  0.0  0.6  1.0
  Nb  Nb1  2  0.0  0.0  0.8  1.0
  In  In2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.2  1.0

Nb Nb In Hg
Nb Nb In Hg 0 1 o o o 1 2 o o o 2 3 o o - 