data_NbCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   4.37
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   97.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr2Hg
_chemical_formula_sum   'Nb1 Cr2 Hg1'
_cell_volume   66.7
_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  0.0  1.0
  Cr  Cr0  1  0.83  0.18  0.96  1.0
  Cr  Cr1  1  0.26  0.18  0.43  1.0
  Hg  Hg2  1  0.04  0.0  0.69  1.0

data_NbCr2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.37
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   97.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr2Hg
_chemical_formula_sum   'Nb1 Cr2 Hg1'
_cell_volume   66.7
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.26  0.18  0.43  1.0
  Cr  Cr2  1  0.83  0.18  0.96  1.0
  Hg  Hg3  1  0.04  0.0  0.69  1.0

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