data_BaBeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   129.32
_cell_angle_beta   129.32
_cell_angle_gamma   74.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeIr2
_chemical_formula_sum   'Ba1 Be1 Ir2'
_cell_volume   74.09
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.15  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.15  0.0  1.0

data_BaBeIr2
_symmetry_space_group_name_H-M   Fmm2
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   42
_chemical_formula_structural   BaBeIr2
_chemical_formula_sum   'Ba4 Be4 Ir8'
_cell_volume   296.34
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y, z+1/2'
  6  '-x+1/2, -y, z+1/2'
  7  '-x+1/2, y, z+1/2'
  8  'x+1/2, -y, z+1/2'
  9  'x+1/2, y+1/2, z'
  10  '-x+1/2, -y+1/2, z'
  11  '-x+1/2, y+1/2, z'
  12  'x+1/2, -y+1/2, z'
  13  'x, y+1/2, z+1/2'
  14  '-x, -y+1/2, z+1/2'
  15  '-x, y+1/2, z+1/2'
  16  'x, -y+1/2, z+1/2'
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
  Ba  Ba0  4  0.0  0.0  1.0  1.0
  Be  Be1  4  0.0  0.0  1.0  1.0
  Ir  Ir2  8  0.0  0.08  0.07  1.0

Ba Be Ir Ir 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 