data_NbHg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg2As
_chemical_formula_sum   'Nb1 Hg2 As1'
_cell_volume   83.37
_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  Nb3  1  0.71  0.71  0.9  1.0
  Hg  Hg1  1  0.71  0.71  0.01  1.0
  Hg  Hg2  1  0.0  0.0  0.92  1.0
  As  As0  1  0.0  0.0  0.93  1.0

data_NbHg2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbHg2As
_chemical_formula_sum   'Nb2 Hg4 As2'
_cell_volume   166.74
_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  0.21  0.5  0.9  1.0
  Hg  Hg1  2  0.0  0.0  0.92  1.0
  Hg  Hg2  2  0.21  0.5  0.01  1.0
  As  As3  2  0.0  0.0  0.93  1.0

Nb Hg Hg As
Nb Hg Hg As 0 1 o o + 2 3 o o o 