data_Cr5Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr5Ir3
_chemical_formula_sum   'Cr5 Ir3'
_cell_volume   103.79
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.85  0.13  0.0  1.0
  Cr  Cr2  1  0.85  0.87  0.0  1.0
  Cr  Cr3  1  0.58  0.0  0.87  1.0
  Cr  Cr4  1  0.84  0.0  0.87  1.0
  Ir  Ir5  1  0.71  0.0  0.0  1.0
  Ir  Ir6  1  0.71  0.07  0.87  1.0
  Ir  Ir7  1  0.71  0.93  0.87  1.0

data_Cr5Ir3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.74
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cr5Ir3
_chemical_formula_sum   'Cr5 Ir3'
_cell_volume   103.79
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Cr  Cr0  2  0.0  0.13  0.85  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.87  0.0  0.58  1.0
  Cr  Cr3  1  0.87  0.0  0.84  1.0
  Ir  Ir4  2  0.87  0.07  0.71  1.0
  Ir  Ir5  1  0.0  0.0  0.71  1.0

Cr Cr Cr Cr Cr Ir Ir Ir
Cr Cr Cr Cr Cr Ir Ir Ir 0 2 - - o 0 4 - o - 0 1 - o o 1 6 o o - 1 4 o o - 1 5 o o o 2 4 o + - 2 7 o o - 2 5 o + o 3 7 o - o 3 5 o o + 3 6 o o o 4 7 o - o 4 5 o o + 4 6 o o o 5 6 o o - 5 7 o - - 6 7 o - o 