data_SrNbHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   136.73
_cell_angle_beta   136.73
_cell_angle_gamma   62.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNbHg2
_chemical_formula_sum   'Sr1 Nb1 Hg2'
_cell_volume   100.34
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.0  0.21  0.56  1.0
  Hg  Hg0  1  0.21  0.0  0.56  1.0
  Hg  Hg1  1  0.0  0.0  0.12  1.0

data_SrNbHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   6.0
_cell_angle_alpha   111.63
_cell_angle_beta   111.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNbHg2
_chemical_formula_sum   'Sr1 Nb1 Hg2'
_cell_volume   100.34
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.65  0.21  0.65  1.0
  Hg  Hg2  1  0.44  0.0  0.65  1.0
  Hg  Hg3  1  0.88  0.0  0.88  1.0

Sr Nb Hg Hg
Sr Nb Hg Hg 0 3 o o o 1 2 o o o 