data_GeIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeIr2Br
_chemical_formula_sum   'Ge1 Ir2 Br1'
_cell_volume   68.58
_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
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.49  0.0  0.93  1.0
  Ir  Ir3  1  0.49  0.0  0.88  1.0
  Br  Br0  1  0.0  0.0  0.4  1.0

data_GeIr2Br
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   3.01
_cell_length_b   5.17
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   GeIr2Br
_chemical_formula_sum   'Ge2 Ir4 Br2'
_cell_volume   137.17
_cell_formula_units_Z   2
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+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  'x+1/2, -y+1/2, 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
  Ge  Ge0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.5  0.07  1.0
  Ir  Ir2  2  0.0  0.5  0.12  1.0
  Br  Br3  2  0.0  0.0  0.6  1.0

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