data_SrScIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScIr2
_chemical_formula_sum   'Sr1 Sc1 Ir2'
_cell_volume   78.82
_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
  Sr  Sr3  1  0.4  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.7  0.26  0.66  1.0
  Ir  Ir1  1  0.7  0.74  0.66  1.0

data_SrScIr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.33
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrScIr2
_chemical_formula_sum   'Sr1 Sc1 Ir2'
_cell_volume   78.85
_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
  Sr  Sr0  1  0.0  0.0  0.4  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.66  0.26  0.7  1.0

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