data_LiV2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   146.65
_cell_angle_beta   146.65
_cell_angle_gamma   47.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2Cl
_chemical_formula_sum   'Li1 V2 Cl1'
_cell_volume   61.74
_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  0.0  1.0
  V  V2  1  0.69  0.0  0.69  1.0
  V  V3  1  0.0  0.69  0.69  1.0
  Cl  Cl0  1  0.0  0.0  0.39  1.0

data_LiV2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   113.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiV2Cl
_chemical_formula_sum   'Li2 V4 Cl2'
_cell_volume   123.48
_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  0.0  1.0
  V  V1  4  0.35  0.35  0.0  1.0
  Cl  Cl2  2  0.39  0.0  0.39  1.0

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