data_NbHgP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgP2
_chemical_formula_sum   'Nb1 Hg1 P2'
_cell_volume   71.45
_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  Nb1  1  0.0  0.0  0.02  1.0
  Hg  Hg0  1  0.8  0.8  0.0  1.0
  P  P2  1  0.8  0.8  0.41  1.0
  P  P3  1  0.0  0.0  0.82  1.0

data_NbHgP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbHgP2
_chemical_formula_sum   'Nb2 Hg2 P4'
_cell_volume   142.9
_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  0.02  1.0
  Hg  Hg1  2  0.3  0.5  0.0  1.0
  P  P2  2  0.0  0.0  0.82  1.0
  P  P3  2  0.3  0.5  0.41  1.0

Nb Hg P P
Nb Hg P P 0 1 - - o 0 3 o o - 0 2 - - o 1 2 o o o 2 3 + + o 