data_BaSc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Hg
_chemical_formula_sum   'Ba1 Sc2 Hg1'
_cell_volume   119.81
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.84  0.84  0.03  1.0
  Sc  Sc3  1  0.84  0.84  0.85  1.0
  Hg  Hg1  1  0.0  0.0  0.44  1.0

data_BaSc2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSc2Hg
_chemical_formula_sum   'Ba2 Sc4 Hg2'
_cell_volume   239.61
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.34  0.5  0.03  1.0
  Sc  Sc2  2  0.34  0.5  0.85  1.0
  Hg  Hg3  2  0.0  0.0  0.44  1.0

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