data_LiZr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Si
_chemical_formula_sum   'Li1 Zr2 Si1'
_cell_volume   71.99
_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  Zr2  1  0.56  0.13  0.54  1.0
  Zr  Zr3  1  0.56  0.87  0.54  1.0
  Si  Si1  1  0.12  0.0  0.0  1.0

data_LiZr2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   100.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Si
_chemical_formula_sum   'Li1 Zr2 Si1'
_cell_volume   71.99
_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  0.54  0.56  0.13  1.0
  Zr  Zr2  1  0.54  0.56  0.87  1.0
  Si  Si3  1  0.0  0.12  0.0  1.0

Li Zr Zr Si