The material described by Mg3MnTe4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form MgTe4 tetrahedra that share corners with four equivalent Mg(1)Te4 tetrahedra, corners with four equivalent Mg(2)Te4 tetrahedra, and corners with four equivalent Mn(1)Te4 tetrahedra. In the second Mg site, Mg(2) is bonded to four equivalent Te(1) atoms to form corner-sharing MgTe4 tetrahedra. Mn(1) is bonded to four equivalent Te(2) atoms to form MnTe4 tetrahedra that share corners with four equivalent Mn(1)Te4 tetrahedra and corners with eight equivalent Mg(1)Te4 tetrahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Mg(1) and two equivalent Mg(2) atoms to form TeMg4 tetrahedra that share corners with four equivalent Te(2)Mg2Mn2 tetrahedra and corners with eight equivalent Te(1)Mg4 tetrahedra. In the second Te site, Te(2) is bonded to two equivalent Mg(1) and two equivalent Mn(1) atoms to form TeMg2Mn2 tetrahedra that share corners with four equivalent Te(1)Mg4 tetrahedra and corners with eight equivalent Te(2)Mg2Mn2 tetrahedra. is represented by the CIF card [CIF]
data_Mg3MnTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.568
_cell_length_b   4.568
_cell_length_c   12.804
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.174
_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  0.000  0.000  0.754  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.000  0.000  0.246  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Te  Te4  1  0.000  0.500  0.373  1.0
  Te  Te5  1  0.500  0.000  0.120  1.0
  Te  Te6  1  0.000  0.500  0.880  1.0
  Te  Te7  1  0.500  0.000  0.627  1.0
[/CIF]
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The material described by Mg3MnTe4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form MgTe4 tetrahedra that share corners with four equivalent Mg(1)Te4 tetrahedra, corners with four equivalent Mg(2)Te4 tetrahedra, and corners with four equivalent Mn(1)Te4 tetrahedra. In the second Mg site, Mg(2) is bonded to four equivalent Te(1) atoms to form corner-sharing MgTe4 tetrahedra. Mn(1) is bonded to four equivalent Te(2) atoms to form MnTe4 tetrahedra that share corners with four equivalent Mn(1)Te4 tetrahedra and corners with eight equivalent Mg(1)Te4 tetrahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Mg(1) and two equivalent Mg(2) atoms to form TeMg4 tetrahedra that share corners with four equivalent Te(2)Mg2Mn2 tetrahedra and corners with eight equivalent Te(1)Mg4 tetrahedra. In the second Te site, Te(2) is bonded to two equivalent Mg(1) and two equivalent Mn(1) atoms to form TeMg2Mn2 tetrahedra that share corners with four equivalent Te(1)Mg4 tetrahedra and corners with eight equivalent Te(2)Mg2Mn2 tetrahedra. is represented by the CIF card [CIF]
data_Mg3MnTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.568
_cell_length_b   4.568
_cell_length_c   12.804
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.174
_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  0.000  0.000  0.754  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.000  0.000  0.246  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Te  Te4  1  0.000  0.500  0.373  1.0
  Te  Te5  1  0.500  0.000  0.120  1.0
  Te  Te6  1  0.000  0.500  0.880  1.0
  Te  Te7  1  0.500  0.000  0.627  1.0
[/CIF]
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