data_ScV2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   140.1
_cell_angle_beta   127.84
_cell_angle_gamma   67.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV2Hg
_chemical_formula_sum   'Sc1 V2 Hg1'
_cell_volume   70.02
_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  Sc1  1  0.0  0.0  0.35  1.0
  V  V2  1  0.77  0.0  0.11  1.0
  V  V3  1  0.0  0.0  0.44  1.0
  Hg  Hg0  1  0.77  0.0  0.06  1.0

data_ScV2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.57
_cell_length_c   5.2
_cell_angle_alpha   116.08
_cell_angle_beta   109.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV2Hg
_chemical_formula_sum   'Sc1 V2 Hg1'
_cell_volume   70.02
_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  0.65  0.65  0.65  1.0
  V  V1  1  0.56  0.56  0.56  1.0
  V  V2  1  0.66  0.89  0.66  1.0
  Hg  Hg3  1  0.72  0.94  0.72  1.0

Sc V V Hg