data_CaNb2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64
_cell_length_b   9.64
_cell_length_c   9.64
_cell_angle_alpha   20.19
_cell_angle_beta   20.19
_cell_angle_gamma   20.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Hg
_chemical_formula_sum   'Ca1 Nb2 Hg1'
_cell_volume   93.29
_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
  Ca  Ca0  1  0.0  0.0  0.17  1.0
  Nb  Nb2  1  0.0  0.0  0.13  1.0
  Nb  Nb3  1  0.0  0.0  0.45  1.0
  Hg  Hg1  1  0.0  0.0  0.03  1.0

data_CaNb2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   3.38
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   101.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNb2Hg
_chemical_formula_sum   'Ca2 Nb4 Hg2'
_cell_volume   186.58
_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
  Ca  Ca0  2  0.0  0.0  0.83  1.0
  Nb  Nb1  2  0.0  0.0  0.55  1.0
  Nb  Nb2  2  0.0  0.0  0.87  1.0
  Hg  Hg3  2  0.0  0.0  0.97  1.0

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