data_Bi3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   128.71
_cell_angle_beta   128.71
_cell_angle_gamma   75.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3Ir
_chemical_formula_sum   'Bi3 Ir1'
_cell_volume   101.47
_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
  Bi  Bi0  1  0.4  0.0  0.2  1.0
  Bi  Bi1  1  0.0  0.0  0.39  1.0
  Bi  Bi2  1  0.0  0.4  0.2  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

data_Bi3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   127.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Bi3Ir
_chemical_formula_sum   'Bi6 Ir2'
_cell_volume   202.94
_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
  Bi  Bi0  4  0.01  0.2  0.21  1.0
  Bi  Bi1  2  0.11  0.5  0.61  1.0
  Ir  Ir2  2  0.0  0.0  0.0  1.0

Bi Bi Bi Ir