data_Zr2SnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   140.1
_cell_angle_beta   127.73
_cell_angle_gamma   67.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SnMo
_chemical_formula_sum   'Zr2 Sn1 Mo1'
_cell_volume   82.29
_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
  Zr  Zr2  1  0.87  0.0  0.05  1.0
  Zr  Zr3  1  0.0  0.42  0.5  1.0
  Sn  Sn1  1  0.0  0.0  0.55  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_Zr2SnMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.83
_cell_length_c   5.48
_cell_angle_alpha   116.14
_cell_angle_beta   109.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SnMo
_chemical_formula_sum   'Zr2 Sn1 Mo1'
_cell_volume   82.29
_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
  Zr  Zr0  1  0.5  0.91  0.91  1.0
  Zr  Zr1  1  0.82  0.95  0.82  1.0
  Sn  Sn2  1  0.45  0.45  0.45  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Zr Zr Sn Mo
Zr Zr Sn Mo 0 3 + o o 0 1 + o o 0 2 + o o 1 3 o o o 1 2 o o o 2 3 o o + 
Zr2MoSn crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Mo(1) and two equivalent Sn(1) atoms. The Zr(1)-Mo(1) bond length is 0.91 Å. There is one shorter (2.38 Å) and one longer (3.78 Å) Zr(1)-Sn(1) bond length. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to one Mo(1) and two equivalent Sn(1) atoms. The Zr(2)-Mo(1) bond length is 2.07 Å. There is one shorter (2.50 Å) and one longer (3.00 Å) Zr(2)-Sn(1) bond length. Mo(1) is bonded in a distorted single-bond geometry to one Zr(1), one Zr(2), and one Sn(1) atom. The Mo(1)-Sn(1) bond length is 2.45 Å. Sn(1) is bonded in a 5-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and one Mo(1) atom.