data_Sc2VHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   135.23
_cell_angle_beta   135.23
_cell_angle_gamma   65.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VHg
_chemical_formula_sum   'Sc2 V1 Hg1'
_cell_volume   78.93
_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  0.0  1.0
  Sc  Sc2  1  0.07  0.0  0.29  1.0
  V  V3  1  0.0  0.0  0.59  1.0
  Hg  Hg0  1  0.0  0.07  0.29  1.0

data_Sc2VHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.45
_cell_angle_alpha   112.38
_cell_angle_beta   112.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VHg
_chemical_formula_sum   'Sc2 V1 Hg1'
_cell_volume   78.93
_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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.71  0.0  0.78  1.0
  V  V2  1  0.41  0.0  0.41  1.0
  Hg  Hg3  1  0.78  0.07  0.78  1.0

Sc Sc V Hg