data_SrB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   38.56
_cell_angle_beta   38.56
_cell_angle_gamma   38.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrB2Ir
_chemical_formula_sum   'Sr1 B2 Ir1'
_cell_volume   62.3
_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  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.96  1.0
  B  B1  1  0.0  0.0  0.65  1.0
  Ir  Ir2  1  0.0  0.0  0.81  1.0

data_SrB2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.44
_cell_length_b   3.72
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   112.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrB2Ir
_chemical_formula_sum   'Sr2 B4 Ir2'
_cell_volume   124.59
_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
  Sr  Sr0  2  0.0  0.0  0.0  1.0
  B  B1  2  0.0  0.0  0.04  1.0
  B  B2  2  0.0  0.0  0.35  1.0
  Ir  Ir3  2  0.0  0.0  0.19  1.0

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