data_LiZr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62
_cell_length_b   7.62
_cell_length_c   3.45
_cell_angle_alpha   101.99
_cell_angle_beta   101.99
_cell_angle_gamma   24.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Cl
_chemical_formula_sum   'Li1 Zr2 Cl1'
_cell_volume   80.44
_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  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.92  0.0  0.07  1.0
  Zr  Zr3  1  0.25  0.0  0.3  1.0
  Cl  Cl0  1  0.08  0.0  0.69  1.0

data_LiZr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.45
_cell_length_c   7.62
_cell_angle_alpha   101.99
_cell_angle_beta   102.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Cl
_chemical_formula_sum   'Li1 Zr2 Cl1'
_cell_volume   80.44
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.07  0.92  1.0
  Zr  Zr2  1  0.0  0.3  0.25  1.0
  Cl  Cl3  1  0.0  0.69  0.08  1.0

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