data_Nb2CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CrIr
_chemical_formula_sum   'Nb2 Cr1 Ir1'
_cell_volume   62.86
_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  Nb2  1  0.0  0.0  0.17  1.0
  Nb  Nb3  1  0.89  0.0  0.07  1.0
  Cr  Cr0  1  0.0  0.0  0.95  1.0
  Ir  Ir1  1  0.89  0.0  0.33  1.0

data_Nb2CrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CrIr
_chemical_formula_sum   'Nb2 Cr1 Ir1'
_cell_volume   62.86
_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  0.0  0.17  1.0
  Nb  Nb1  1  0.89  0.0  0.07  1.0
  Cr  Cr2  1  0.0  0.0  0.95  1.0
  Ir  Ir3  1  0.89  0.0  0.33  1.0

Nb Nb Cr Ir