data_[Sc4Re4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Re  1.9000  1.3500  0.7125
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2235]
_cell_length_b [3.4085]
_cell_length_c [11.2320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScReS]
_chemical_formula_sum '[Sc4 Re4 S4]'
_cell_volume [236.6894]
_cell_formula_units_Z [4]
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  4  0.1848  0.0000  0.1199  1
  Re  Re1  4  0.1455  0.0000  0.4405  1
  S  S2  4  0.0374  0.5000  0.2599  1
]