data_Sr2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   4.93
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   94.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MoIr
_chemical_formula_sum   'Sr2 Mo1 Ir1'
_cell_volume   91.48
_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  Sr2  1  0.62  0.47  0.48  1.0
  Sr  Sr3  1  0.11  0.47  0.3  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.76  0.0  0.89  1.0

data_Sr2MoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.93
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   94.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MoIr
_chemical_formula_sum   'Sr2 Mo1 Ir1'
_cell_volume   91.48
_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  Sr0  1  0.11  0.47  0.3  1.0
  Sr  Sr1  1  0.62  0.47  0.48  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.76  0.0  0.89  1.0

Sr Sr Mo Ir
Sr Sr Mo Ir 0 1 o o o 0 1 + o o 2 3 - o - 
Sr2MoIr crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent Sr(2) and two equivalent Ir(1) atoms to form corner-sharing SrSr2Ir2 tetrahedra. There is one shorter (1.86 Å) and one longer (1.96 Å) Sr(1)-Sr(2) bond length. There is one shorter (3.32 Å) and one longer (3.55 Å) Sr(1)-Ir(1) bond length. In the second Sr site, Sr(2) is bonded to two equivalent Sr(1) and two equivalent Mo(1) atoms to form corner-sharing SrSr2Mo2 tetrahedra. There is one shorter (2.90 Å) and one longer (3.16 Å) Sr(2)-Mo(1) bond length. Mo(1) is bonded in a 4-coordinate geometry to two equivalent Sr(2) and two equivalent Ir(1) atoms. There is one shorter (0.95 Å) and one longer (2.57 Å) Mo(1)-Ir(1) bond length. Ir(1) is bonded in a distorted single-bond geometry to two equivalent Sr(1) and two equivalent Mo(1) atoms.