data_Be2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   4.63
_cell_angle_alpha   92.26
_cell_angle_beta   92.26
_cell_angle_gamma   42.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2IrSe
_chemical_formula_sum   'Be2 Ir1 Se1'
_cell_volume   55.75
_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  0.56  0.0  0.63  1.0
  Be  Be1  1  0.07  0.0  0.99  1.0
  Ir  Ir2  1  0.81  0.0  0.31  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Be2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.2
_cell_length_c   4.63
_cell_angle_alpha   92.26
_cell_angle_beta   90.0
_cell_angle_gamma   111.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2IrSe
_chemical_formula_sum   'Be2 Ir1 Se1'
_cell_volume   55.75
_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  0.44  0.37  1.0
  Be  Be1  1  0.0  0.93  0.01  1.0
  Ir  Ir2  1  0.0  0.19  0.69  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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