data_Nb2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   117.12
_cell_angle_beta   117.12
_cell_angle_gamma   95.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgTe
_chemical_formula_sum   'Nb2 Hg1 Te1'
_cell_volume   78.86
_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
  Nb  Nb1  1  0.0  0.48  0.6  1.0
  Nb  Nb2  1  0.48  0.0  0.6  1.0
  Hg  Hg0  1  0.0  0.0  0.21  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Nb2HgTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.42
_cell_length_b   7.01
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   132.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2HgTe
_chemical_formula_sum   'Nb4 Hg2 Te2'
_cell_volume   157.72
_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  4  0.14  0.26  0.4  1.0
  Hg  Hg1  2  0.29  0.5  0.79  1.0
  Te  Te2  2  0.0  0.0  0.0  1.0

Nb Nb Hg Te