data_CaScHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScHg
_chemical_formula_sum   'Ca1 Sc1 Hg1'
_cell_volume   86.2
_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
  Ca  Ca0  1  0.0  0.0  0.18  1.0
  Sc  Sc2  1  0.0  0.09  0.77  1.0
  Hg  Hg1  1  0.81  0.05  0.63  1.0

data_CaScHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScHg
_chemical_formula_sum   'Ca1 Sc1 Hg1'
_cell_volume   86.2
_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
  Ca  Ca0  1  0.0  0.0  0.18  1.0
  Sc  Sc1  1  -0.0  0.09  0.77  1.0
  Hg  Hg2  1  0.81  0.05  0.63  1.0

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