data_CrGeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   128.67
_cell_angle_beta   128.67
_cell_angle_gamma   75.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGeIr2
_chemical_formula_sum   'Cr1 Ge1 Ir2'
_cell_volume   56.49
_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
  Ge  Ge1  1  0.0  0.0  0.61  1.0
  Ir  Ir2  1  0.0  0.98  0.8  1.0
  Ir  Ir3  1  0.98  0.0  0.8  1.0

data_CrGeIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   127.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrGeIr2
_chemical_formula_sum   'Cr2 Ge2 Ir4'
_cell_volume   112.99
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Ge  Ge1  2  0.0  0.0  0.61  1.0
  Ir  Ir2  4  0.01  0.01  0.83  1.0

Cr Ge Ir Ir