data_LiV2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   3.3
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   107.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2B
_chemical_formula_sum   'Li1 V2 B1'
_cell_volume   42.44
_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  0.24  0.0  0.31  1.0
  V  V2  1  0.8  0.65  0.15  1.0
  V  V3  1  0.74  0.0  0.41  1.0
  B  B0  1  0.26  0.65  0.06  1.0

data_LiV2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   3.3
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   107.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2B
_chemical_formula_sum   'Li1 V2 B1'
_cell_volume   42.44
_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  Li0  1  0.24  0.0  0.31  1.0
  V  V1  1  0.74  0.0  0.41  1.0
  V  V2  1  0.8  0.65  0.15  1.0
  B  B3  1  0.26  0.65  0.06  1.0

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