data_[Be1Ag1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1717]
_cell_length_b [3.6500]
_cell_length_c [5.5763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BeAgSe2]
_chemical_formula_sum '[Be1 Ag1 Se2]'
_cell_volume [84.6003]
_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
[
  Be  Be0  1  0.9410  0.5000  0.2274  1
  Ag  Ag1  1  0.6683  0.0000  0.5958  1
  Se  Se2  1  0.1725  0.5000  0.5872  1
  Se  Se3  1  0.7182  0.0000  0.0895  1
]