data_MgNb2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   145.79
_cell_angle_beta   126.06
_cell_angle_gamma   65.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Hg
_chemical_formula_sum   'Mg1 Nb2 Hg1'
_cell_volume   77.95
_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
  Mg  Mg1  1  0.0  0.0  0.02  1.0
  Nb  Nb2  1  0.64  0.0  0.16  1.0
  Nb  Nb3  1  0.0  0.0  0.21  1.0
  Hg  Hg0  1  0.64  0.0  0.69  1.0

data_MgNb2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.06
_cell_length_c   5.58
_cell_angle_alpha   116.97
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Hg
_chemical_formula_sum   'Mg1 Nb2 Hg1'
_cell_volume   77.95
_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
  Mg  Mg0  1  0.98  0.98  0.98  1.0
  Nb  Nb1  1  0.48  0.84  0.48  1.0
  Nb  Nb2  1  0.79  0.79  0.79  1.0
  Hg  Hg3  1  0.95  0.31  0.95  1.0

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