data_BeFeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.24
_cell_angle_alpha   108.99
_cell_angle_beta   108.99
_cell_angle_gamma   34.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeIr2
_chemical_formula_sum   'Be1 Fe1 Ir2'
_cell_volume   48.89
_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  0.62  0.0  0.18  1.0
  Fe  Fe1  1  0.43  0.0  0.83  1.0
  Ir  Ir2  1  0.97  0.0  0.23  1.0
  Ir  Ir3  1  0.12  0.0  0.74  1.0

data_BeFeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.24
_cell_length_c   4.65
_cell_angle_alpha   108.99
_cell_angle_beta   107.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeIr2
_chemical_formula_sum   'Be1 Fe1 Ir2'
_cell_volume   48.89
_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  0.18  0.62  1.0
  Fe  Fe1  1  0.0  0.83  0.43  1.0
  Ir  Ir2  1  0.0  0.23  0.97  1.0
  Ir  Ir3  1  0.0  0.74  0.12  1.0

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