data_LaYZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   6.07
_cell_angle_alpha   97.67
_cell_angle_beta   97.67
_cell_angle_gamma   33.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYZr2
_chemical_formula_sum   'La1 Y1 Zr2'
_cell_volume   111.79
_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
  La  La0  1  0.21  0.0  0.05  1.0
  Y  Y1  1  0.1  0.0  0.4  1.0
  Zr  Zr2  1  0.26  0.0  0.93  1.0
  Zr  Zr3  1  0.24  0.0  0.64  1.0

data_LaYZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.83
_cell_length_c   6.07
_cell_angle_alpha   97.67
_cell_angle_beta   90.0
_cell_angle_gamma   106.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYZr2
_chemical_formula_sum   'La1 Y1 Zr2'
_cell_volume   111.79
_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
  La  La0  1  0.0  0.79  0.95  1.0
  Y  Y1  1  0.0  0.9  0.6  1.0
  Zr  Zr2  1  0.0  0.74  0.07  1.0
  Zr  Zr3  1  0.0  0.76  0.36  1.0

La Y Zr Zr