data_BaScV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   134.88
_cell_angle_beta   134.88
_cell_angle_gamma   65.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScV2
_chemical_formula_sum   'Ba1 Sc1 V2'
_cell_volume   84.75
_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
  Ba  Ba0  1  0.0  0.0  0.67  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.13  0.0  0.33  1.0
  V  V3  1  0.0  0.13  0.33  1.0

data_BaScV2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   122.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaScV2
_chemical_formula_sum   'Ba2 Sc2 V4'
_cell_volume   169.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.33  0.0  0.33  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  V  V2  4  0.23  0.43  0.8  1.0

Ba Sc V V