data_NbCrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   132.84
_cell_angle_beta   132.84
_cell_angle_gamma   68.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrIr2
_chemical_formula_sum   'Nb1 Cr1 Ir2'
_cell_volume   58.7
_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  0.92  0.0  0.98  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.92  0.98  1.0
  Ir  Ir2  1  0.0  0.0  0.97  1.0

data_NbCrIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   124.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbCrIr2
_chemical_formula_sum   'Nb2 Cr2 Ir4'
_cell_volume   117.4
_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  0.48  0.5  0.06  1.0
  Cr  Cr1  2  0.49  0.5  0.0  1.0
  Ir  Ir2  2  0.06  0.0  0.06  1.0
  Ir  Ir3  2  0.47  0.5  0.97  1.0

Nb Cr Ir Ir
Nb Cr Ir Ir 0 1 + o + 1 3 o o - 1 2 o - - 