data_LaSc2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   148.28
_cell_angle_beta   129.82
_cell_angle_gamma   60.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Cu
_chemical_formula_sum   'La1 Sc2 Cu1'
_cell_volume   96.2
_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  0.0  0.37  1.0
  Sc  Sc2  1  0.0  0.64  0.13  1.0
  Sc  Sc3  1  0.7  0.0  0.24  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_LaSc2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.27
_cell_length_c   6.22
_cell_angle_alpha   115.09
_cell_angle_beta   105.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Cu
_chemical_formula_sum   'La1 Sc2 Cu1'
_cell_volume   96.2
_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  0.37  0.37  1.0
  Sc  Sc1  1  0.0  0.24  0.54  1.0
  Sc  Sc2  1  0.36  0.5  0.5  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

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