data_LiVCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.71
_cell_angle_alpha   149.54
_cell_angle_beta   149.54
_cell_angle_gamma   43.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVCl2
_chemical_formula_sum   'Li1 V1 Cl2'
_cell_volume   77.36
_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  Li2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.76  0.0  0.11  1.0
  Cl  Cl0  1  0.0  0.0  0.23  1.0
  Cl  Cl1  1  0.0  0.76  0.11  1.0

data_LiVCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   6.71
_cell_angle_alpha   105.23
_cell_angle_beta   105.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVCl2
_chemical_formula_sum   'Li1 V1 Cl2'
_cell_volume   77.36
_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  0.0  0.0  0.0  1.0
  V  V1  1  0.89  0.0  0.65  1.0
  Cl  Cl2  1  0.65  0.76  0.65  1.0
  Cl  Cl3  1  0.77  0.0  0.77  1.0

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