data_Li2VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   27.5
_cell_angle_beta   27.5
_cell_angle_gamma   27.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VB
_chemical_formula_sum   'Li2 V1 B1'
_cell_volume   57.56
_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
  Li  Li1  1  0.0  0.0  0.9  1.0
  Li  Li2  1  0.0  0.0  0.67  1.0
  V  V3  1  0.0  0.0  0.33  1.0
  B  B0  1  0.0  0.0  0.7  1.0

data_Li2VB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   3.2
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   105.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2VB
_chemical_formula_sum   'Li4 V2 B2'
_cell_volume   115.12
_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
  Li  Li0  2  -0.0  0.0  0.33  1.0
  Li  Li1  2  -0.0  0.0  0.1  1.0
  V  V2  2  -0.0  0.0  0.67  1.0
  B  B3  2  -0.0  0.0  0.3  1.0

Li Li V B
Li Li V B 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 