The material described by MoNiGe is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1); three Mo(2,2); one Ni(3); two equivalent Ni(1); two equivalent Ni(2); three equivalent Ge(1); and four equivalent Ge(2) atoms. In the second Mo site, Mo(2) is bonded in a 16-coordinate geometry to one Mo(2), three equivalent Mo(1), one Ni(1), two equivalent Ni(3), four equivalent Ni(2), two equivalent Ge(2), and three equivalent Ge(1) atoms. In the third Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1), three equivalent Mo(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Ge(1), and four equivalent Ge(2) atoms. In the fourth Mo site, Mo(2) is bonded in a 16-coordinate geometry to one Mo(2), three equivalent Mo(1), one Ni(1), two equivalent Ni(3), four equivalent Ni(2), two equivalent Ge(2), and three equivalent Ge(1) atoms. In the fifth Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1), three equivalent Mo(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Ge(1), and four equivalent Ge(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Mo(2); four Mo(1,1); two equivalent Ge(1); and four equivalent Ge(2) atoms to form distorted NiGe6Mo6 cuboctahedra that share corners with two equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, corners with four equivalent Ni(1)Ge6Mo6 cuboctahedra, edges with two equivalent Ni(1)Ge6Mo6 cuboctahedra, edges with four equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, and faces with eight equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two Mo(1,1); four Mo(2,2); two equivalent Ni(2); two equivalent Ni(3); and two equivalent Ge(1) atoms. In the third Ni site, Ni(3) is bonded to two Mo(1,1); four Mo(2,2); four equivalent Ni(2); and two equivalent Ge(1) atoms to form distorted NiNi4Ge2Mo6 cuboctahedra that share corners with two equivalent Ni(1)Ge6Mo6 cuboctahedra, corners with four equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, corners with eight equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra, edges with two equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, edges with four equivalent Ni(1)Ge6Mo6 cuboctahedra, and faces with four equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 12-coordinate geometry to three equivalent Mo(1); three Mo(2,2); one Ni(1); one Ni(3); two equivalent Ni(2); and two equivalent Ge(2) atoms. In the second Ge site, Ge(2) is bonded to two equivalent Mo(2); four Mo(1,1,1); two equivalent Ni(1); two equivalent Ge(1); and two equivalent Ge(2) atoms to form distorted GeNi2Ge4Mo6 cuboctahedra that share corners with four equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, corners with four equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra, edges with two equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra, faces with two equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, faces with four equivalent Ni(1)Ge6Mo6 cuboctahedra, and faces with four equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra. is represented by the CIF file [CIF]
data_NiGeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.831
_cell_length_b   4.831
_cell_length_c   7.851
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.710
_symmetry_Int_Tables_number   1
_cell_volume   163.665
_cell_formula_units_Z   4
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
  Ni  Ni0  1  0.854  0.146  0.000  1.0
  Ni  Ni1  1  0.178  0.361  0.500  1.0
  Ni  Ni2  1  0.639  0.822  0.500  1.0
  Ni  Ni3  1  0.167  0.833  0.500  1.0
  Ge  Ge4  1  0.983  0.017  0.275  1.0
  Ge  Ge5  1  0.983  0.017  0.725  1.0
  Ge  Ge6  1  0.845  0.641  0.000  1.0
  Ge  Ge7  1  0.359  0.155  0.000  1.0
  Mo  Mo8  1  0.339  0.661  0.192  1.0
  Mo  Mo9  1  0.657  0.343  0.320  1.0
  Mo  Mo10  1  0.657  0.343  0.680  1.0
  Mo  Mo11  1  0.339  0.661  0.808  1.0
[/CIF]
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The material described by MoNiGe is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1); three Mo(2,2); one Ni(3); two equivalent Ni(1); two equivalent Ni(2); three equivalent Ge(1); and four equivalent Ge(2) atoms. In the second Mo site, Mo(2) is bonded in a 16-coordinate geometry to one Mo(2), three equivalent Mo(1), one Ni(1), two equivalent Ni(3), four equivalent Ni(2), two equivalent Ge(2), and three equivalent Ge(1) atoms. In the third Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1), three equivalent Mo(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Ge(1), and four equivalent Ge(2) atoms. In the fourth Mo site, Mo(2) is bonded in a 16-coordinate geometry to one Mo(2), three equivalent Mo(1), one Ni(1), two equivalent Ni(3), four equivalent Ni(2), two equivalent Ge(2), and three equivalent Ge(1) atoms. In the fifth Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1), three equivalent Mo(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Ge(1), and four equivalent Ge(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Mo(2); four Mo(1,1); two equivalent Ge(1); and four equivalent Ge(2) atoms to form distorted NiGe6Mo6 cuboctahedra that share corners with two equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, corners with four equivalent Ni(1)Ge6Mo6 cuboctahedra, edges with two equivalent Ni(1)Ge6Mo6 cuboctahedra, edges with four equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, and faces with eight equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two Mo(1,1); four Mo(2,2); two equivalent Ni(2); two equivalent Ni(3); and two equivalent Ge(1) atoms. In the third Ni site, Ni(3) is bonded to two Mo(1,1); four Mo(2,2); four equivalent Ni(2); and two equivalent Ge(1) atoms to form distorted NiNi4Ge2Mo6 cuboctahedra that share corners with two equivalent Ni(1)Ge6Mo6 cuboctahedra, corners with four equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, corners with eight equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra, edges with two equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, edges with four equivalent Ni(1)Ge6Mo6 cuboctahedra, and faces with four equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 12-coordinate geometry to three equivalent Mo(1); three Mo(2,2); one Ni(1); one Ni(3); two equivalent Ni(2); and two equivalent Ge(2) atoms. In the second Ge site, Ge(2) is bonded to two equivalent Mo(2); four Mo(1,1,1); two equivalent Ni(1); two equivalent Ge(1); and two equivalent Ge(2) atoms to form distorted GeNi2Ge4Mo6 cuboctahedra that share corners with four equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, corners with four equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra, edges with two equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra, faces with two equivalent Ni(3)Ni4Ge2Mo6 cuboctahedra, faces with four equivalent Ni(1)Ge6Mo6 cuboctahedra, and faces with four equivalent Ge(2)Ni2Ge4Mo6 cuboctahedra. is represented by the CIF file [CIF]
data_NiGeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.831
_cell_length_b   4.831
_cell_length_c   7.851
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.710
_symmetry_Int_Tables_number   1
_cell_volume   163.665
_cell_formula_units_Z   4
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
  Ni  Ni0  1  0.854  0.146  0.000  1.0
  Ni  Ni1  1  0.178  0.361  0.500  1.0
  Ni  Ni2  1  0.639  0.822  0.500  1.0
  Ni  Ni3  1  0.167  0.833  0.500  1.0
  Ge  Ge4  1  0.983  0.017  0.275  1.0
  Ge  Ge5  1  0.983  0.017  0.725  1.0
  Ge  Ge6  1  0.845  0.641  0.000  1.0
  Ge  Ge7  1  0.359  0.155  0.000  1.0
  Mo  Mo8  1  0.339  0.661  0.192  1.0
  Mo  Mo9  1  0.657  0.343  0.320  1.0
  Mo  Mo10  1  0.657  0.343  0.680  1.0
  Mo  Mo11  1  0.339  0.661  0.808  1.0
[/CIF]
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