data_[Lu1Sc1S2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.7816]
_cell_length_b [5.1845]
_cell_length_c [8.1368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LuSc(SCl)2]
_chemical_formula_sum '[Lu1 Sc1 S2 Cl2]'
_cell_volume [159.5286]
_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
[
  Lu  Lu0  1  0.0000  0.0000  0.8659  1
  Sc  Sc1  1  0.5000  0.5000  0.1338  1
  S  S2  1  0.0000  0.5000  0.9153  1
  S  S3  1  0.5000  0.0000  0.0977  1
  Cl  Cl4  1  0.0000  0.5000  0.3393  1
  Cl  Cl5  1  0.5000  0.0000  0.6480  1
]