data_BeIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.88
_cell_angle_alpha   102.23
_cell_angle_beta   102.23
_cell_angle_gamma   35.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeIr2Br
_chemical_formula_sum   'Be1 Ir2 Br1'
_cell_volume   59.29
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.62  0.0  0.76  1.0
  Ir  Ir3  1  0.06  0.0  0.0  1.0
  Br  Br1  1  0.84  0.0  0.38  1.0

data_BeIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.61
_cell_length_c   4.88
_cell_angle_alpha   102.23
_cell_angle_beta   90.0
_cell_angle_gamma   107.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeIr2Br
_chemical_formula_sum   'Be1 Ir2 Br1'
_cell_volume   59.29
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.38  0.24  1.0
  Ir  Ir2  1  0.0  0.94  1.0  1.0
  Br  Br3  1  0.0  0.16  0.62  1.0

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