data_LiY2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   145.72
_cell_angle_beta   128.93
_cell_angle_gamma   62.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Zr
_chemical_formula_sum   'Li1 Y2 Zr1'
_cell_volume   103.88
_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
  Y  Y1  1  0.0  0.68  0.92  1.0
  Y  Y2  1  0.83  0.0  0.38  1.0
  Zr  Zr3  1  0.0  0.0  0.3  1.0

data_LiY2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.36
_cell_length_c   6.21
_cell_angle_alpha   115.54
_cell_angle_beta   107.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Zr
_chemical_formula_sum   'Li1 Y2 Zr1'
_cell_volume   103.88
_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
  Y  Y1  1  0.0  0.38  0.55  1.0
  Y  Y2  1  0.32  0.24  0.24  1.0
  Zr  Zr3  1  0.0  0.3  0.3  1.0

Li Y Y Zr