data_BiAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   3.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAs2Ir
_chemical_formula_sum   'Bi1 As2 Ir1'
_cell_volume   80.5
_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  Bi2  1  0.08  0.0  0.0  1.0
  As  As0  1  0.54  0.83  0.78  1.0
  As  As1  1  0.54  0.17  0.78  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

data_BiAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   99.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAs2Ir
_chemical_formula_sum   'Bi1 As2 Ir1'
_cell_volume   80.5
_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  0.08  0.0  1.0
  As  As1  1  0.78  0.54  0.17  1.0
  As  As2  1  0.78  0.54  0.83  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

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