data_[Ag1B1Se2]
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 [Pm]
_cell_length_a [4.5124]
_cell_length_b [3.3263]
_cell_length_c [17.9616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AgBSe2]
_chemical_formula_sum '[Ag1 B1 Se2]'
_cell_volume [269.5964]
_cell_formula_units_Z [1]
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  1  0.8754  0.0000  0.5466  1
  B  B1  1  0.4943  0.5000  0.4714  1
  Se  Se2  1  0.3437  0.5000  0.5735  1
  Se  Se3  1  0.5730  0.0000  0.4086  1
]