data_NaBe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   5.4
_cell_angle_alpha   108.04
_cell_angle_beta   108.04
_cell_angle_gamma   54.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Ir
_chemical_formula_sum   'Na1 Be2 Ir1'
_cell_volume   57.29
_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
  Na  Na3  1  0.52  0.0  0.41  1.0
  Be  Be0  1  0.63  0.0  0.03  1.0
  Be  Be1  1  0.27  0.0  0.91  1.0
  Ir  Ir2  1  0.48  0.0  0.31  1.0

data_NaBe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.73
_cell_length_c   5.4
_cell_angle_alpha   108.04
_cell_angle_beta   90.0
_cell_angle_gamma   117.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Ir
_chemical_formula_sum   'Na1 Be2 Ir1'
_cell_volume   57.29
_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
  Na  Na0  1  0.0  0.48  0.59  1.0
  Be  Be1  1  0.0  0.37  0.97  1.0
  Be  Be2  1  0.0  0.73  0.09  1.0
  Ir  Ir3  1  0.0  0.52  0.69  1.0

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