data_LiLaZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   135.9
_cell_angle_beta   135.9
_cell_angle_gamma   64.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaZr2
_chemical_formula_sum   'Li1 La1 Zr2'
_cell_volume   97.78
_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
  La  La0  1  0.0  0.0  0.99  1.0
  Zr  Zr2  1  0.21  0.0  0.5  1.0
  Zr  Zr3  1  0.0  0.21  0.5  1.0

data_LiLaZr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   122.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiLaZr2
_chemical_formula_sum   'Li2 La2 Zr4'
_cell_volume   195.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  La  La1  2  0.01  0.0  0.01  1.0
  Zr  Zr2  4  0.11  0.39  0.72  1.0

Li La Zr Zr