data_LiZr2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   4.79
_cell_angle_alpha   112.92
_cell_angle_beta   112.92
_cell_angle_gamma   35.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2V
_chemical_formula_sum   'Li1 Zr2 V1'
_cell_volume   76.1
_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  0.08  0.0  0.2  1.0
  Zr  Zr2  1  0.11  0.0  0.13  1.0
  Zr  Zr3  1  0.07  0.0  0.17  1.0
  V  V1  1  0.55  0.0  0.06  1.0

data_LiZr2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.79
_cell_length_c   5.5
_cell_angle_alpha   112.92
_cell_angle_beta   107.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2V
_chemical_formula_sum   'Li1 Zr2 V1'
_cell_volume   76.1
_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  0.2  0.08  1.0
  Zr  Zr1  1  0.0  0.13  0.11  1.0
  Zr  Zr2  1  0.0  0.17  0.07  1.0
  V  V3  1  0.0  0.06  0.55  1.0

Li Zr Zr V
Li Zr Zr V 0 2 o o o 0 3 o o o 0 3 - o o 1 2 o o o 1 3 o o o 1 3 - o o 2 3 o o o 2 3 - o o 