data_Sc2VHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VHg
_chemical_formula_sum   'Sc2 V1 Hg1'
_cell_volume   79.31
_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  0.73  0.25  0.64  1.0
  Sc  Sc2  1  0.73  0.75  0.64  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.46  0.0  0.0  1.0

data_Sc2VHg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.28
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2VHg
_chemical_formula_sum   'Sc2 V1 Hg1'
_cell_volume   79.31
_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  2  0.64  0.25  0.73  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  -0.0  0.0  0.46  1.0

Sc Sc V Hg
Sc Sc V Hg 0 3 o o + 0 1 o o o 0 1 o - o 0 2 + o + 1 3 o + + 1 2 + + + 2 3 o o o 