data_AgIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   130.22
_cell_angle_beta   130.22
_cell_angle_gamma   73.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgIr2Br
_chemical_formula_sum   'Ag1 Ir2 Br1'
_cell_volume   67.13
_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
  Ag  Ag0  1  0.0  0.0  0.94  1.0
  Ir  Ir2  1  0.06  0.0  0.97  1.0
  Ir  Ir3  1  0.0  0.06  0.97  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_AgIr2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   126.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AgIr2Br
_chemical_formula_sum   'Ag2 Ir4 Br2'
_cell_volume   134.26
_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+1/2, y+1/2, z'
  4  '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
  Ag  Ag0  2  0.0  0.0  0.94  1.0
  Ir  Ir1  4  0.47  0.47  0.91  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Ag Ir Ir Br