data_[Sc1Al2Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.1343]
_cell_length_b [5.1364]
_cell_length_c [5.0493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ScAl2Cl]
_chemical_formula_sum '[Sc1 Al2 Cl1]'
_cell_volume [80.0076]
_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
[
  Sc  Sc0  1  0.5000  0.5000  0.0000  1
  Al  Al1  2  0.1183  0.0000  0.2545  1
  Cl  Cl2  1  0.5000  0.5000  0.5000  1
]