data_LaSc2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   4.71
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Cr
_chemical_formula_sum   'La1 Sc2 Cr1'
_cell_volume   89.74
_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  0.2  0.0  0.91  1.0
  Sc  Sc2  1  0.8  0.35  0.58  1.0
  Sc  Sc3  1  0.89  0.35  0.24  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_LaSc2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.71
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Cr
_chemical_formula_sum   'La1 Sc2 Cr1'
_cell_volume   89.74
_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  0.2  0.0  0.91  1.0
  Sc  Sc1  1  0.8  0.35  0.58  1.0
  Sc  Sc2  1  0.89  0.35  0.24  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

La Sc Sc Cr
La Sc Sc Cr 0 3 o o + 1 2 o o o 2 3 + o o 