data_[Sc6H2C2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1448]
_cell_length_b [3.3938]
_cell_length_c [7.3638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc3HCS]
_chemical_formula_sum '[Sc6 H2 C2 S2]'
_cell_volume [174.0269]
_cell_formula_units_Z [2]
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  2  0.1269  0.2500  0.8591  1.0
  Sc  Sc1  2  0.2267  0.7500  0.5258  1.0
  Sc  Sc2  2  0.4473  0.7500  0.1592  1.0
  H  H3  2  0.0778  0.2500  0.5785  1.0
  C  C4  2  0.3325  0.7500  0.8381  1.0
  S  S5  2  0.1750  0.2500  0.2221  1.0
]