data_BiAsIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   5.69
_cell_angle_alpha   98.65
_cell_angle_beta   98.65
_cell_angle_gamma   45.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAsIr2
_chemical_formula_sum   'Bi1 As1 Ir2'
_cell_volume   80.16
_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  Bi1  1  0.86  0.0  0.22  1.0
  As  As0  1  0.78  0.0  0.73  1.0
  Ir  Ir2  1  0.3  0.0  0.4  1.0
  Ir  Ir3  1  0.37  0.0  0.68  1.0

data_BiAsIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.48
_cell_length_c   5.69
_cell_angle_alpha   98.65
_cell_angle_beta   90.0
_cell_angle_gamma   112.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAsIr2
_chemical_formula_sum   'Bi1 As1 Ir2'
_cell_volume   80.16
_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  0.0  0.14  0.78  1.0
  As  As1  1  0.0  0.22  0.27  1.0
  Ir  Ir2  1  0.0  0.63  0.32  1.0
  Ir  Ir3  1  0.0  0.7  0.6  1.0

Bi As Ir Ir
Bi As Ir Ir 0 2 + o o 1 3 o o o 2 3 o o o 