data_ScGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.16
_cell_angle_alpha   112.25
_cell_angle_beta   112.25
_cell_angle_gamma   56.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe2Ir
_chemical_formula_sum   'Sc1 Ge2 Ir1'
_cell_volume   69.19
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.2  0.0  0.2  1.0
  Ge  Ge1  1  0.03  0.0  0.46  1.0
  Ir  Ir2  1  0.61  0.0  0.33  1.0

data_ScGe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.22
_cell_length_c   5.16
_cell_angle_alpha   112.25
_cell_angle_beta   90.0
_cell_angle_gamma   118.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe2Ir
_chemical_formula_sum   'Sc1 Ge2 Ir1'
_cell_volume   69.19
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.8  0.8  1.0
  Ge  Ge2  1  0.0  0.97  0.54  1.0
  Ir  Ir3  1  0.0  0.39  0.67  1.0

Sc Ge Ge Ir
Sc Ge Ge Ir 0 1 o o o 1 2 o o o 1 3 o o o 2 3 - o o 