data_NbCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   125.94
_cell_angle_beta   125.94
_cell_angle_gamma   79.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr2Hg
_chemical_formula_sum   'Nb1 Cr2 Hg1'
_cell_volume   61.53
_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  0.09  0.0  0.76  1.0
  Cr  Cr1  1  0.0  0.09  0.76  1.0
  Hg  Hg2  1  0.0  0.0  0.52  1.0

data_NbCr2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   129.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbCr2Hg
_chemical_formula_sum   'Nb2 Cr4 Hg2'
_cell_volume   123.06
_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  0.0  1.0
  Cr  Cr1  4  0.46  0.46  0.67  1.0
  Hg  Hg2  2  0.0  0.0  0.52  1.0

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