data_LaScIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   6.43
_cell_angle_alpha   103.6
_cell_angle_beta   103.6
_cell_angle_gamma   43.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScIn2
_chemical_formula_sum   'La1 Sc1 In2'
_cell_volume   116.31
_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  La2  1  0.03  0.0  0.11  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  In  In0  1  0.21  0.0  0.99  1.0
  In  In1  1  0.85  0.0  0.23  1.0

data_LaScIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   5.21
_cell_length_c   6.43
_cell_angle_alpha   103.6
_cell_angle_beta   90.0
_cell_angle_gamma   111.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScIn2
_chemical_formula_sum   'La1 Sc1 In2'
_cell_volume   116.31
_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  0.97  0.89  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.0  0.15  0.77  1.0
  In  In3  1  0.0  0.79  0.01  1.0

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