data_[Ce1Y2Sc1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7363]
_cell_length_b [3.8798]
_cell_length_c [6.7683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CeY2ScS4]
_chemical_formula_sum '[Ce1 Y2 Sc1 S4]'
_cell_volume [166.9740]
_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
[
  Ce  Ce0  1  0.0000  0.5000  0.5000  1.0
  Y  Y1  1  0.5000  0.0000  0.5000  1.0
  Y  Y2  1  0.5000  0.5000  0.0000  1.0
  Sc  Sc3  1  0.0000  0.0000  0.0000  1.0
  S  S4  2  0.2420  0.5000  0.2364  1.0
  S  S5  2  0.2507  0.0000  0.7616  1.0
]