data_NbCrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.75
_cell_angle_alpha   99.66
_cell_angle_beta   99.66
_cell_angle_gamma   33.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrIr2
_chemical_formula_sum   'Nb1 Cr1 Ir2'
_cell_volume   58.88
_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  0.15  0.0  0.34  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.6  0.0  0.1  1.0
  Ir  Ir2  1  0.69  0.0  0.58  1.0

data_NbCrIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.75
_cell_length_c   4.77
_cell_angle_alpha   99.66
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrIr2
_chemical_formula_sum   'Nb1 Cr1 Ir2'
_cell_volume   58.88
_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  Nb0  1  0.0  0.34  0.15  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.1  0.6  1.0
  Ir  Ir3  1  0.0  0.58  0.69  1.0

Nb Cr Ir Ir