data_ScCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2Hg
_chemical_formula_sum   'Sc1 Cr2 Hg1'
_cell_volume   65.6
_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  0.54  1.0
  Cr  Cr0  1  0.11  0.0  0.88  1.0
  Cr  Cr1  1  0.0  0.0  0.8  1.0
  Hg  Hg2  1  0.11  0.0  0.83  1.0

data_ScCr2Hg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScCr2Hg
_chemical_formula_sum   'Sc1 Cr2 Hg1'
_cell_volume   65.62
_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  0.54  1.0
  Cr  Cr1  1  0.0  0.0  0.8  1.0
  Cr  Cr2  1  0.11  0.0  0.88  1.0
  Hg  Hg3  1  0.11  0.0  0.83  1.0

Sc Cr Cr Hg
Sc Cr Cr Hg 0 3 o o o 0 2 o o o 1 3 o o o 2 3 o o o 