data_[Ag6B2Se6]
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 [Pnc2]
_cell_length_a [18.0935]
_cell_length_b [9.7484]
_cell_length_c [8.4608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Ag3BSe3]
_chemical_formula_sum '[Ag6 B2 Se6]'
_cell_volume [1492.3243]
_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
[
  Ag  Ag0  4  0.4612  0.2123  0.3100  1
  Ag  Ag1  2  0.5000  0.0000  0.7562  1
  B  B2  2  0.5000  0.0000  0.0261  1
  Se  Se3  4  0.4145  0.1035  0.0262  1
  Se  Se4  2  0.5000  0.0000  0.4648  1
]