data_LiZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   5.12
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   101.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr3
_chemical_formula_sum   'Li1 Zr3'
_cell_volume   87.15
_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  0.62  0.56  0.45  1.0
  Zr  Zr2  1  0.85  0.0  0.96  1.0
  Zr  Zr3  1  0.07  0.56  0.48  1.0

data_LiZr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.12
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   101.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr3
_chemical_formula_sum   'Li1 Zr3'
_cell_volume   87.15
_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  0.07  0.56  0.48  1.0
  Zr  Zr2  1  0.62  0.56  0.45  1.0
  Zr  Zr3  1  0.85  0.0  0.96  1.0

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