data_BeAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   3.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAgSe2
_chemical_formula_sum   'Be1 Ag1 Se2'
_cell_volume   74.03
_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  Be1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.78  0.0  0.0  1.0
  Se  Se2  1  0.39  0.83  0.82  1.0
  Se  Se3  1  0.39  0.17  0.82  1.0

data_BeAgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   105.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAgSe2
_chemical_formula_sum   'Be1 Ag1 Se2'
_cell_volume   74.03
_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  0.0  0.0  0.0  1.0
  Ag  Ag1  1  -0.0  0.78  0.0  1.0
  Se  Se2  1  0.82  0.39  0.83  1.0
  Se  Se3  1  0.82  0.39  0.17  1.0

Be Ag Se Se
Be Ag Se Se 0 1 - o o 2 3 o + o 