data_NaSc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   4.98
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   104.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Hg
_chemical_formula_sum   'Na1 Sc2 Hg1'
_cell_volume   99.03
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.49  0.49  0.73  1.0
  Sc  Sc3  1  0.18  0.49  0.44  1.0
  Hg  Hg0  1  0.23  0.0  0.09  1.0

data_NaSc2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.98
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   104.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Hg
_chemical_formula_sum   'Na1 Sc2 Hg1'
_cell_volume   99.03
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.18  0.49  0.44  1.0
  Sc  Sc2  1  0.49  0.49  0.73  1.0
  Hg  Hg3  1  0.23  0.0  0.09  1.0

Na Sc Sc Hg
Na Sc Sc Hg 0 3 o o o 1 2 o o o 