data_LiZr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94
_cell_length_b   8.94
_cell_length_c   8.94
_cell_angle_alpha   159.23
_cell_angle_beta   158.74
_cell_angle_gamma   29.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Cl
_chemical_formula_sum   'Li1 Zr2 Cl1'
_cell_volume   91.98
_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  0.0  0.65  0.33  1.0
  Zr  Zr3  1  0.61  0.0  0.31  1.0
  Cl  Cl0  1  0.0  0.0  0.64  1.0

data_LiZr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.3
_cell_length_c   8.94
_cell_angle_alpha   100.63
_cell_angle_beta   100.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Cl
_chemical_formula_sum   'Li1 Zr2 Cl1'
_cell_volume   91.98
_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  0.3  0.69  0.3  1.0
  Zr  Zr2  1  0.67  0.32  0.32  1.0
  Cl  Cl3  1  0.36  0.36  0.36  1.0

Li Zr Zr Cl