data_[Ag4B4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [4.6618]
_cell_length_b [14.9214]
_cell_length_c [5.9347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AgBSe2]
_chemical_formula_sum '[Ag4 B4 Se8]'
_cell_volume [398.1041]
_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
[
  Ag  Ag0  4  0.4661  0.2993  0.1393  1.0
  B  B1  4  0.0892  0.4462  0.4989  1.0
  Se  Se2  4  0.0439  0.3281  0.3536  1.0
  Se  Se3  4  0.1011  0.5613  0.3378  1.0
]