data_BaSr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Ir
_chemical_formula_sum   'Ba1 Sr2 Ir1'
_cell_volume   132.37
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Sr  Sr2  1  0.52  0.0  0.6  1.0
  Sr  Sr3  1  0.0  0.52  0.6  1.0
  Ir  Ir1  1  0.52  0.52  0.0  1.0

data_BaSr2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSr2Ir
_chemical_formula_sum   'Ba2 Sr4 Ir2'
_cell_volume   264.74
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Sr  Sr1  4  0.26  0.26  0.6  1.0
  Ir  Ir2  2  0.02  0.5  0.0  1.0

Ba Sr Sr Ir
Ba Sr Sr Ir 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 2 o - - 0 2 o - o 0 2 o o - 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o + 
BaSr2Ir crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 12-coordinate geometry to eight equivalent Sr(1) and four equivalent Ir(1) atoms. There are a spread of Ba(1)-Sr(1) bond distances ranging from 3.18-4.10 Å. There are a spread of Ba(1)-Ir(1) bond distances ranging from 3.42-3.72 Å. Sr(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and four equivalent Ir(1) atoms. There are a spread of Sr(1)-Ir(1) bond distances ranging from 3.18-4.10 Å. Ir(1) is bonded in a 12-coordinate geometry to four equivalent Ba(1) and eight equivalent Sr(1) atoms.