data_NaLiV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   152.36
_cell_angle_beta   122.54
_cell_angle_gamma   64.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiV2
_chemical_formula_sum   'Na1 Li1 V2'
_cell_volume   75.29
_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
  Na  Na1  1  0.0  0.78  0.48  1.0
  Li  Li0  1  0.0  0.0  0.72  1.0
  V  V2  1  0.0  0.0  0.42  1.0
  V  V3  1  0.38  0.0  0.15  1.0

data_NaLiV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   5.57
_cell_length_c   5.79
_cell_angle_alpha   118.73
_cell_angle_beta   103.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiV2
_chemical_formula_sum   'Na1 Li1 V2'
_cell_volume   75.29
_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
  Na  Na0  1  0.52  0.3  0.3  1.0
  Li  Li1  1  0.28  0.28  0.28  1.0
  V  V2  1  0.23  0.85  0.23  1.0
  V  V3  1  0.58  0.58  0.58  1.0

Na Li V V
Na Li V V 0 1 o + o 0 2 o + o 0 3 o + + 1 2 o o o 1 3 o o + 3 3 o + + 