data_Be2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58
_cell_length_b   7.58
_cell_length_c   7.58
_cell_angle_alpha   21.83
_cell_angle_beta   21.83
_cell_angle_gamma   21.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2IrSe
_chemical_formula_sum   'Be2 Ir1 Se1'
_cell_volume   52.88
_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  0.09  1.0
  Be  Be1  1  0.0  0.0  0.62  1.0
  Ir  Ir2  1  0.0  0.0  0.88  1.0
  Se  Se3  1  0.0  0.0  0.71  1.0

data_Be2IrSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   2.87
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   102.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2IrSe
_chemical_formula_sum   'Be4 Ir2 Se2'
_cell_volume   105.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.38  1.0
  Be  Be1  2  -0.0  0.0  0.91  1.0
  Ir  Ir2  2  -0.0  0.0  0.12  1.0
  Se  Se3  2  -0.0  0.0  0.29  1.0

Be Be Ir Se
Be Be Ir Se 0 2 o o - 1 3 o o o 2 3 o o o 