data_ScCrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCrHg
_chemical_formula_sum   'Sc1 Cr1 Hg1'
_cell_volume   60.85
_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  Sc2  1  0.0  0.0  0.11  1.0
  Cr  Cr0  1  1.0  0.73  0.38  1.0
  Hg  Hg1  1  0.36  0.36  0.65  1.0

data_ScCrHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCrHg
_chemical_formula_sum   'Sc1 Cr1 Hg1'
_cell_volume   60.85
_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  Sc0  1  0.11  0.0  0.0  1.0
  Cr  Cr1  1  0.38  1.0  0.73  1.0
  Hg  Hg2  1  0.65  0.36  0.36  1.0

Sc Cr Hg
Sc Cr Hg 0 1 - - o 0 2 o o o 0 2 o o - 1 2 + + o 1 2 o o o 