data_BeAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAuSe2
_chemical_formula_sum   'Be1 Au1 Se2'
_cell_volume   72.03
_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
  Au  Au0  1  0.1  0.0  0.0  1.0
  Se  Se2  1  0.55  0.72  0.68  1.0
  Se  Se3  1  0.55  0.28  0.68  1.0

data_BeAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   96.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAuSe2
_chemical_formula_sum   'Be1 Au1 Se2'
_cell_volume   72.03
_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
  Au  Au1  1  -0.0  0.1  0.0  1.0
  Se  Se2  1  0.68  0.55  0.28  1.0
  Se  Se3  1  0.68  0.55  0.72  1.0

Be Au Se Se