data_[B4C2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.3289]
_cell_length_b [2.9229]
_cell_length_c [4.8896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [B2CS]
_chemical_formula_sum '[B4 C2 S2]'
_cell_volume [82.5110]
_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
[
  B  B0  2  0.1904  0.5000  0.5785  1
  B  B1  2  0.3797  0.0000  0.3314  1
  C  C2  2  0.2157  0.0000  0.4333  1
  S  S3  2  0.3779  0.5000  0.0770  1
]