data_[Lu1Sc3C2S2]
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
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4905]
_cell_length_b [3.4905]
_cell_length_c [12.0956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LuSc3(CS)2]
_chemical_formula_sum '[Lu1 Sc3 C2 S2]'
_cell_volume [127.6222]
_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  0.8977  1
  Sc  Sc1  1  0.0000  0.0000  0.5986  1
  Sc  Sc2  1  0.3333  0.6667  0.1071  1
  Sc  Sc3  1  0.3333  0.6667  0.3973  1
  C  C4  1  0.6667  0.3333  0.0056  1
  C  C5  1  0.6667  0.3333  0.4982  1
  S  S6  1  0.0000  0.0000  0.2524  1
  S  S7  1  0.3333  0.6667  0.7431  1
]