data_La2ScCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   148.92
_cell_angle_beta   135.04
_cell_angle_gamma   55.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScCu
_chemical_formula_sum   'La2 Sc1 Cu1'
_cell_volume   105.46
_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  0.0  0.53  0.38  1.0
  La  La2  1  0.78  0.0  0.48  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.86  1.0

data_La2ScCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.07
_cell_length_c   6.63
_cell_angle_alpha   112.48
_cell_angle_beta   105.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScCu
_chemical_formula_sum   'La2 Sc1 Cu1'
_cell_volume   105.46
_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  0.48  0.7  1.0
  La  La1  1  0.47  0.85  0.85  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.86  0.86  1.0

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