data_LaScCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   4.42
_cell_angle_alpha   97.81
_cell_angle_beta   97.81
_cell_angle_gamma   34.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScCl2
_chemical_formula_sum   'La1 Sc1 Cl2'
_cell_volume   93.95
_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  0.75  0.0  0.75  1.0
  Sc  Sc3  1  0.0  0.0  0.58  1.0
  Cl  Cl0  1  0.47  0.0  0.95  1.0
  Cl  Cl1  1  0.88  0.0  0.66  1.0

data_LaScCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.42
_cell_length_c   6.17
_cell_angle_alpha   97.81
_cell_angle_beta   107.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScCl2
_chemical_formula_sum   'La1 Sc1 Cl2'
_cell_volume   93.95
_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  0.75  0.75  1.0
  Sc  Sc1  1  0.0  0.58  0.0  1.0
  Cl  Cl2  1  0.0  0.66  0.88  1.0
  Cl  Cl3  1  0.0  0.95  0.47  1.0

La Sc Cl Cl