data_LiYZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   4.62
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   100.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYZr2
_chemical_formula_sum   'Li1 Y1 Zr2'
_cell_volume   97.18
_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  0.37  0.0  0.2  1.0
  Y  Y1  1  0.56  0.31  0.75  1.0
  Zr  Zr2  1  0.11  0.0  0.26  1.0
  Zr  Zr3  1  0.72  0.31  0.49  1.0

data_LiYZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.62
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   100.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYZr2
_chemical_formula_sum   'Li1 Y1 Zr2'
_cell_volume   97.18
_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  0.37  0.0  0.2  1.0
  Y  Y1  1  0.56  0.31  0.75  1.0
  Zr  Zr2  1  0.11  0.0  0.26  1.0
  Zr  Zr3  1  0.72  0.31  0.49  1.0

Li Y Zr Zr