data_[Ca4B2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5945]
_cell_length_b [5.4975]
_cell_length_c [8.0803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2BS4]
_chemical_formula_sum '[Ca4 B2 S8]'
_cell_volume [281.8328]
_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
[
  Ca  Ca0  2  0.2215  0.2500  0.4413  1
  Ca  Ca1  2  0.2554  0.2500  0.9452  1
  B  B2  2  0.2535  0.7500  0.1939  1
  S  S3  4  0.4821  0.5066  0.2598  1
  S  S4  2  0.0816  0.7500  0.3549  1
  S  S5  2  0.1256  0.7500  0.9543  1
]