data_SrZr2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Mo
_chemical_formula_sum   'Sr1 Zr2 Mo1'
_cell_volume   93.75
_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  Sr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.62  0.25  0.6  1.0
  Zr  Zr3  1  0.62  0.75  0.6  1.0
  Mo  Mo0  1  0.25  0.0  0.0  1.0

data_SrZr2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   108.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Mo
_chemical_formula_sum   'Sr1 Zr2 Mo1'
_cell_volume   93.75
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.6  0.62  0.25  1.0
  Zr  Zr2  1  0.6  0.62  0.75  1.0
  Mo  Mo3  1  0.0  0.25  0.0  1.0

Sr Zr Zr Mo
SrZr2Mo crystallizes in the triclinic P1 space group. Sr(1) is bonded in a distorted single-bond geometry to two equivalent Zr(2) and one Mo(1) atom. There is one shorter (2.47 Å) and one longer (2.86 Å) Sr(1)-Zr(2) bond length. The Sr(1)-Mo(1) bond length is 1.37 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to two equivalent Zr(2) and two equivalent Mo(1) atoms. There is one shorter (2.74 Å) and one longer (2.82 Å) Zr(1)-Zr(2) bond length. There is one shorter (2.47 Å) and one longer (2.86 Å) Zr(1)-Mo(1) bond length. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Sr(1), two equivalent Zr(1), two equivalent Zr(2), and two equivalent Mo(1) atoms. Both Zr(2)-Zr(2) bond lengths are 3.20 Å. There is one shorter (3.14 Å) and one longer (3.46 Å) Zr(2)-Mo(1) bond length. Mo(1) is bonded in a distorted single-bond geometry to one Sr(1), two equivalent Zr(1), and two equivalent Zr(2) atoms.