data_[B4C4S4]
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 [16.6236]
_cell_length_b [3.1576]
_cell_length_c [4.1296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BCS]
_chemical_formula_sum '[B4 C4 S4]'
_cell_volume [210.6009]
_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
[
  B  B0  4  0.2599  0.5000  0.6435  1
  C  C1  4  0.2581  0.5000  0.2746  1
  S  S2  4  0.1837  0.5000  0.9115  1
]