data_BeBiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   6.39
_cell_angle_alpha   99.1
_cell_angle_beta   99.1
_cell_angle_gamma   44.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBiIr2
_chemical_formula_sum   'Be1 Bi1 Ir2'
_cell_volume   67.35
_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  0.0  0.0  1.0
  Bi  Bi1  1  0.06  0.0  0.15  1.0
  Ir  Ir2  1  0.07  0.0  0.03  1.0
  Ir  Ir3  1  0.04  0.0  0.27  1.0

data_BeBiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.9
_cell_length_c   6.39
_cell_angle_alpha   99.1
_cell_angle_beta   90.0
_cell_angle_gamma   112.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBiIr2
_chemical_formula_sum   'Be1 Bi1 Ir2'
_cell_volume   67.35
_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  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.94  0.85  1.0
  Ir  Ir2  1  0.0  0.93  0.97  1.0
  Ir  Ir3  1  0.0  0.96  0.73  1.0

Be Bi Ir Ir
Be Bi Ir Ir 0 2 o o o 1 3 o o o 1 2 o o o 