data_BaScHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.13
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScHg2
_chemical_formula_sum   'Ba1 Sc1 Hg2'
_cell_volume   125.89
_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  0.01  0.07  0.91  1.0
  Sc  Sc3  1  0.0  0.0  0.05  1.0
  Hg  Hg1  1  0.0  0.0  0.2  1.0
  Hg  Hg2  1  0.01  0.07  0.22  1.0

data_BaScHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.13
_cell_length_b   4.02
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaScHg2
_chemical_formula_sum   'Ba1 Sc1 Hg2'
_cell_volume   125.89
_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
  Ba  Ba0  1  0.07  0.5  0.91  1.0
  Sc  Sc1  1  0.0  0.5  0.05  1.0
  Hg  Hg2  1  0.0  0.5  0.2  1.0
  Hg  Hg3  1  0.07  0.5  0.22  1.0

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