data_NbCrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   135.52
_cell_angle_beta   134.32
_cell_angle_gamma   65.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrHg2
_chemical_formula_sum   'Nb1 Cr1 Hg2'
_cell_volume   71.21
_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  0.0  0.0  0.41  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.04  0.22  1.0
  Hg  Hg2  1  0.98  0.0  0.18  1.0

data_NbCrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.07
_cell_length_c   5.24
_cell_angle_alpha   112.84
_cell_angle_beta   112.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrHg2
_chemical_formula_sum   'Nb1 Cr1 Hg2'
_cell_volume   71.21
_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  Nb0  1  0.0  0.41  0.41  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.18  0.2  1.0
  Hg  Hg3  1  0.96  0.19  0.19  1.0

Nb Cr Hg Hg