data_ZnIn2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.99
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIn2Mo
_chemical_formula_sum   'Zn1 In2 Mo1'
_cell_volume   75.53
_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
  Zn  Zn3  1  0.0  0.0  0.14  1.0
  In  In0  1  0.47  0.5  0.25  1.0
  In  In1  1  0.47  0.0  0.6  1.0
  Mo  Mo2  1  0.0  0.5  0.75  1.0

data_ZnIn2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.93
_cell_length_b   4.99
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZnIn2Mo
_chemical_formula_sum   'Zn1 In2 Mo1'
_cell_volume   75.53
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zn  Zn0  1  0.0  0.0  0.14  1.0
  In  In1  1  0.47  0.0  0.6  1.0
  In  In2  1  0.47  0.5  0.25  1.0
  Mo  Mo3  1  0.0  0.5  0.75  1.0

Zn In In Mo
Zn In In Mo 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 0 + o o 0 3 o - - 0 3 o o - 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 1 + o o 1 2 o o o 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 2 + o o 3 3 + o o 
MoZnIn2 is beta-derived structured and crystallizes in the triclinic P1 space group. Mo(1) is bonded to two equivalent Mo(1), two equivalent Zn(1), four equivalent In(1), and four equivalent In(2) atoms to form distorted MoZn2In8Mo2 cuboctahedra that share corners with eight equivalent In(1)Zn4In4Mo4 cuboctahedra, corners with ten equivalent Mo(1)Zn2In8Mo2 cuboctahedra, edges with two equivalent Mo(1)Zn2In8Mo2 cuboctahedra, edges with four equivalent Zn(1)Zn2In8Mo2 cuboctahedra, edges with four equivalent In(1)Zn4In4Mo4 cuboctahedra, edges with eight equivalent In(2)Zn4In4Mo4 cuboctahedra, faces with four equivalent Mo(1)Zn2In8Mo2 cuboctahedra, faces with four equivalent In(1)Zn4In4Mo4 cuboctahedra, faces with four equivalent In(2)Zn4In4Mo4 cuboctahedra, and faces with eight equivalent Zn(1)Zn2In8Mo2 cuboctahedra. Both Mo(1)-Mo(1) bond lengths are 2.93 Å. There is one shorter (3.17 Å) and one longer (3.19 Å) Mo(1)-Zn(1) bond length. There are a spread of Mo(1)-In(1) bond distances ranging from 2.91-3.03 Å. There are a spread of Mo(1)-In(2) bond distances ranging from 2.94-3.06 Å. Zn(1) is bonded to two equivalent Mo(1), two equivalent Zn(1), four equivalent In(1), and four equivalent In(2) atoms to form distorted ZnZn2In8Mo2 cuboctahedra that share corners with eight equivalent In(2)Zn4In4Mo4 cuboctahedra, corners with ten equivalent Zn(1)Zn2In8Mo2 cuboctahedra, edges with two equivalent Zn(1)Zn2In8Mo2 cuboctahedra, edges with four equivalent Mo(1)Zn2In8Mo2 cuboctahedra, edges with four equivalent In(2)Zn4In4Mo4 cuboctahedra, edges with eight equivalent In(1)Zn4In4Mo4 cuboctahedra, faces with four equivalent Zn(1)Zn2In8Mo2 cuboctahedra, faces with four equivalent In(1)Zn4In4Mo4 cuboctahedra, faces with four equivalent In(2)Zn4In4Mo4 cuboctahedra, and faces with eight equivalent Mo(1)Zn2In8Mo2 cuboctahedra. Both Zn(1)-Zn(1) bond lengths are 2.93 Å. There are a spread of Zn(1)-In(1) bond distances ranging from 2.90-3.02 Å. There are a spread of Zn(1)-In(2) bond distances ranging from 2.76-3.17 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Mo(1), four equivalent Zn(1), two equivalent In(1), and two equivalent In(2) atoms to form distorted InZn4In4Mo4 cuboctahedra that share corners with eight equivalent Mo(1)Zn2In8Mo2 cuboctahedra, corners with ten equivalent In(1)Zn4In4Mo4 cuboctahedra, edges with two equivalent In(1)Zn4In4Mo4 cuboctahedra, edges with four equivalent Mo(1)Zn2In8Mo2 cuboctahedra, edges with four equivalent In(2)Zn4In4Mo4 cuboctahedra, edges with eight equivalent Zn(1)Zn2In8Mo2 cuboctahedra, faces with four equivalent Mo(1)Zn2In8Mo2 cuboctahedra, faces with four equivalent Zn(1)Zn2In8Mo2 cuboctahedra, faces with four equivalent In(1)Zn4In4Mo4 cuboctahedra, and faces with eight equivalent In(2)Zn4In4Mo4 cuboctahedra. Both In(1)-In(1) bond lengths are 2.93 Å. There is one shorter (3.07 Å) and one longer (3.09 Å) In(1)-In(2) bond length. In the second In site, In(2) is bonded to four equivalent Mo(1), four equivalent Zn(1), two equivalent In(1), and two equivalent In(2) atoms to form distorted InZn4In4Mo4 cuboctahedra that share corners with eight equivalent Zn(1)Zn2In8Mo2 cuboctahedra, corners with ten equivalent In(2)Zn4In4Mo4 cuboctahedra, edges with two equivalent In(2)Zn4In4Mo4 cuboctahedra, edges with four equivalent Zn(1)Zn2In8Mo2 cuboctahedra, edges with four equivalent In(1)Zn4In4Mo4 cuboctahedra, edges with eight equivalent Mo(1)Zn2In8Mo2 cuboctahedra, faces with four equivalent Mo(1)Zn2In8Mo2 cuboctahedra, faces with four equivalent Zn(1)Zn2In8Mo2 cuboctahedra, faces with four equivalent In(2)Zn4In4Mo4 cuboctahedra, and faces with eight equivalent In(1)Zn4In4Mo4 cuboctahedra. Both In(2)-In(2) bond lengths are 2.93 Å.