data_NbCrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.2
_cell_length_b   9.2
_cell_length_c   9.2
_cell_angle_alpha   17.22
_cell_angle_beta   17.22
_cell_angle_gamma   17.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrIr2
_chemical_formula_sum   'Nb1 Cr1 Ir2'
_cell_volume   59.61
_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
  Nb  Nb3  1  0.0  0.0  0.59  1.0
  Cr  Cr0  1  0.0  0.0  0.94  1.0
  Ir  Ir1  1  0.0  0.0  0.06  1.0
  Ir  Ir2  1  0.0  0.0  0.4  1.0

data_NbCrIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   2.76
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   99.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbCrIr2
_chemical_formula_sum   'Nb2 Cr2 Ir4'
_cell_volume   119.21
_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
  Nb  Nb0  2  -0.0  0.0  0.41  1.0
  Cr  Cr1  2  -0.0  0.0  0.06  1.0
  Ir  Ir2  2  -0.0  0.0  0.6  1.0
  Ir  Ir3  2  -0.0  0.0  0.94  1.0

Nb Cr Ir Ir