data_Nb2CoHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   2.79
_cell_angle_alpha   99.32
_cell_angle_beta   99.32
_cell_angle_gamma   117.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoHg
_chemical_formula_sum   'Nb2 Co1 Hg1'
_cell_volume   67.25
_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  Nb2  1  0.94  0.71  0.33  1.0
  Nb  Nb3  1  0.94  0.29  0.33  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.76  0.0  0.0  1.0

data_Nb2CoHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.35
_cell_length_c   5.36
_cell_angle_alpha   116.62
_cell_angle_beta   99.32
_cell_angle_gamma   101.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoHg
_chemical_formula_sum   'Nb2 Co1 Hg1'
_cell_volume   67.25
_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  0.03  0.71  0.65  1.0
  Nb  Nb1  1  0.62  0.29  0.24  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.76  1.0

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