data_La2YCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2YCu
_chemical_formula_sum   'La2 Y1 Cu1'
_cell_volume   117.33
_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  La1  1  0.81  0.81  0.5  1.0
  La  La2  1  0.0  0.0  0.28  1.0
  Y  Y3  1  0.81  0.81  0.04  1.0
  Cu  Cu0  1  0.0  0.0  0.6  1.0

data_La2YCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2YCu
_chemical_formula_sum   'La4 Y2 Cu2'
_cell_volume   234.66
_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
  La  La0  2  0.0  0.0  0.28  1.0
  La  La1  2  0.31  0.5  0.5  1.0
  Y  Y2  2  0.31  0.5  0.04  1.0
  Cu  Cu3  2  0.0  0.0  0.6  1.0

La La Y Cu
La La Y Cu 0 3 + + o 0 1 + + o 1 2 - - o 