data_KBe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   3.73
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   95.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe2Ir
_chemical_formula_sum   'K1 Be2 Ir1'
_cell_volume   75.29
_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
  K  K3  1  0.25  0.0  0.26  1.0
  Be  Be0  1  0.39  0.86  0.74  1.0
  Be  Be1  1  0.38  0.0  0.27  1.0
  Ir  Ir2  1  0.98  0.86  0.42  1.0

data_KBe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   3.73
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   95.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe2Ir
_chemical_formula_sum   'K1 Be2 Ir1'
_cell_volume   75.29
_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
  K  K0  1  0.25  0.0  0.26  1.0
  Be  Be1  1  0.38  0.0  0.27  1.0
  Be  Be2  1  0.39  0.86  0.74  1.0
  Ir  Ir3  1  0.98  0.86  0.42  1.0

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