data_ScNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNiHg2
_chemical_formula_sum   'Sc1 Ni1 Hg2'
_cell_volume   74.56
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.48  1.0
  Hg  Hg0  1  0.29  0.0  0.95  1.0
  Hg  Hg1  1  0.29  0.0  0.0  1.0

data_ScNiHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScNiHg2
_chemical_formula_sum   'Sc1 Ni1 Hg2'
_cell_volume   74.57
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.48  1.0
  Hg  Hg2  1  0.29  0.0  0.0  1.0
  Hg  Hg3  1  0.29  0.0  0.95  1.0

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