data_NiHgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   5.09
_cell_angle_alpha   98.06
_cell_angle_beta   98.06
_cell_angle_gamma   32.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHgMo2
_chemical_formula_sum   'Ni1 Hg1 Mo2'
_cell_volume   63.36
_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
  Ni  Ni3  1  0.32  0.0  0.56  1.0
  Hg  Hg0  1  0.81  0.0  0.34  1.0
  Mo  Mo1  1  0.53  0.0  0.92  1.0
  Mo  Mo2  1  0.64  0.0  0.77  1.0

data_NiHgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.83
_cell_length_c   5.09
_cell_angle_alpha   98.06
_cell_angle_beta   90.0
_cell_angle_gamma   106.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHgMo2
_chemical_formula_sum   'Ni1 Hg1 Mo2'
_cell_volume   63.36
_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
  Ni  Ni0  1  0.0  0.68  0.44  1.0
  Hg  Hg1  1  0.0  0.19  0.66  1.0
  Mo  Mo2  1  0.0  0.36  0.23  1.0
  Mo  Mo3  1  0.0  0.47  0.08  1.0

Ni Hg Mo Mo
Ni Hg Mo Mo 0 3 o o o 0 2 o o o 0 1 o o o 0 1 - o o 1 3 o o - 1 3 o o o 1 2 o o - 1 1 + - o 2 3 o o o 