data_Nb2CoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   134.24
_cell_angle_beta   134.24
_cell_angle_gamma   66.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoIr
_chemical_formula_sum   'Nb2 Co1 Ir1'
_cell_volume   61.25
_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  0.13  1.0
  Nb  Nb3  1  0.0  0.92  0.07  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.92  0.0  0.07  1.0

data_Nb2CoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   4.95
_cell_angle_alpha   112.88
_cell_angle_beta   112.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoIr
_chemical_formula_sum   'Nb2 Co1 Ir1'
_cell_volume   61.25
_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  0.86  0.92  0.86  1.0
  Nb  Nb1  1  0.87  0.0  0.87  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.93  0.0  0.86  1.0

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