data_BaLi2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.65
_cell_length_b   10.65
_cell_length_c   10.65
_cell_angle_alpha   18.32
_cell_angle_beta   18.32
_cell_angle_gamma   18.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2V
_chemical_formula_sum   'Ba1 Li2 V1'
_cell_volume   104.23
_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  0.7  1.0
  Li  Li1  1  0.0  0.0  0.29  1.0
  Li  Li2  1  0.0  0.0  0.11  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_BaLi2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.87
_cell_length_b   3.39
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLi2V
_chemical_formula_sum   'Ba2 Li4 V2'
_cell_volume   208.45
_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  0.0  0.0  0.3  1.0
  Li  Li1  2  0.0  0.0  0.71  1.0
  Li  Li2  2  0.0  0.0  0.89  1.0
  V  V3  2  0.0  0.0  0.0  1.0

Ba Li Li V