data_[Ag2B2Se4]
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 [4.5308]
_cell_length_b [7.4646]
_cell_length_c [7.6766]
_cell_angle_alpha [63.2986]
_cell_angle_beta [88.4493]
_cell_angle_gamma [88.2451]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AgBSe2]
_chemical_formula_sum '[Ag2 B2 Se4]'
_cell_volume [231.8055]
_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  1  0.3753  0.5209  0.8837  1
  Ag  Ag1  1  0.8452  0.0826  0.4488  1
  B  B2  1  0.1660  0.3763  0.3814  1
  B  B3  1  0.9641  0.5554  0.5580  1
  Se  Se4  1  0.1188  0.2709  0.6729  1
  Se  Se5  1  0.3618  0.2398  0.2448  1
  Se  Se6  1  0.8673  0.7015  0.7085  1
  Se  Se7  1  0.9887  0.6517  0.2741  1
]