data_MoAsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   148.02
_cell_angle_beta   148.02
_cell_angle_gamma   45.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsIr
_chemical_formula_sum   'Mo1 As1 Ir1'
_cell_volume   45.56
_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
  Mo  Mo2  1  0.0  0.0  0.62  1.0
  As  As0  1  0.0  0.0  0.06  1.0
  Ir  Ir1  1  0.0  0.0  0.38  1.0

data_MoAsIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   112.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoAsIr
_chemical_formula_sum   'Mo2 As2 Ir2'
_cell_volume   91.13
_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
  Mo  Mo0  2  0.12  0.5  0.62  1.0
  As  As1  2  0.06  0.0  0.06  1.0
  Ir  Ir2  2  0.38  0.0  0.38  1.0

Mo As Ir