The crystal structure described by Mg6ZrMo crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Mo(1) atoms to form distorted MgMg8Zr2Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with two equivalent Mo(1)Mg10Zr2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Mo(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, and faces with six equivalent Mo(1)Mg10Zr2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Mo(1) atoms. Zr(1) is bonded in a distorted linear geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Mo(1) atoms. Mo(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form MoMg10Zr2 cuboctahedra that share corners with six equivalent Mo(1)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Zr2 cuboctahedra. is represented by the CIF card [CIF]
data_Mg6ZrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.052
_cell_length_b   5.840
_cell_length_c   6.365
_cell_angle_alpha   117.308
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.880
_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
  Mg  Mg0  1  0.500  0.674  0.848  1.0
  Mg  Mg1  1  0.500  0.175  0.848  1.0
  Mg  Mg2  1  0.000  0.827  0.169  1.0
  Mg  Mg3  1  1.000  0.342  0.169  1.0
  Mg  Mg4  1  0.000  0.326  0.652  1.0
  Mg  Mg5  1  0.000  0.812  0.623  1.0
  Mo  Mo6  1  0.500  0.671  0.342  1.0
  Zr  Zr7  1  0.500  0.174  0.348  1.0
[/CIF]
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The crystal structure described by Mg6ZrMo crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Mo(1) atoms to form distorted MgMg8Zr2Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with two equivalent Mo(1)Mg10Zr2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Mo(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, and faces with six equivalent Mo(1)Mg10Zr2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Mo(1) atoms. Zr(1) is bonded in a distorted linear geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Mo(1) atoms. Mo(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form MoMg10Zr2 cuboctahedra that share corners with six equivalent Mo(1)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Mo2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Zr2 cuboctahedra. is represented by the CIF card [CIF]
data_Mg6ZrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.052
_cell_length_b   5.840
_cell_length_c   6.365
_cell_angle_alpha   117.308
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.880
_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
  Mg  Mg0  1  0.500  0.674  0.848  1.0
  Mg  Mg1  1  0.500  0.175  0.848  1.0
  Mg  Mg2  1  0.000  0.827  0.169  1.0
  Mg  Mg3  1  1.000  0.342  0.169  1.0
  Mg  Mg4  1  0.000  0.326  0.652  1.0
  Mg  Mg5  1  0.000  0.812  0.623  1.0
  Mo  Mo6  1  0.500  0.671  0.342  1.0
  Zr  Zr7  1  0.500  0.174  0.348  1.0
[/CIF]
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