data_[Ag2B1Se5]
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 [P1]
_cell_length_a [5.0010]
_cell_length_b [6.8410]
_cell_length_c [7.1066]
_cell_angle_alpha [64.9621]
_cell_angle_beta [73.2621]
_cell_angle_gamma [70.3966]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag2BSe5]
_chemical_formula_sum '[Ag2 B1 Se5]'
_cell_volume [204.4543]
_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  0.3303  0.8134  0.4088  1
  Ag  Ag1  1  0.5277  0.3146  0.4794  1
  B  B2  1  0.9329  0.0726  0.8999  1
  Se  Se3  1  0.1030  0.1930  0.0574  1
  Se  Se4  1  0.1101  0.1026  0.5952  1
  Se  Se5  1  0.5260  0.3148  0.8543  1
  Se  Se6  1  0.5615  0.6313  0.1079  1
  Se  Se7  1  0.9083  0.7807  0.1510  1
]