The material structure described by MgPb6Te4(O3Br)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one Pb(1), one Te(2), one Br(2), one Br(3), and two equivalent Br(1) atoms. There are six inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one Mg(1), one O(1), one O(10), one O(2), and one O(9) atom. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(3), and one O(4) atom. In the third Pb site, Pb(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(7), and one Br(4) atom. In the fifth Pb site, Pb(5) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(2), one O(8), and one O(9) atom. In the sixth Pb site, Pb(6) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(3), one O(4), and one Br(4) atom. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted trigonal pyramidal geometry to one O(1), one O(2), one O(5), and one O(6) atom. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Mg(1), one O(3), one O(4), one O(5), and one O(6) atom. In the third Te site, Te(3) is bonded in a distorted T-shaped geometry to one O(10), one O(7), and one O(9) atom. In the fourth Te site, Te(4) is bonded in a distorted T-shaped geometry to one O(11), one O(12), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Pb(1), one Pb(3), one Pb(5), and one Te(1) atom to form edge-sharing OTePb3 tetrahedra. In the second O site, O(2) is bonded to one Pb(1), one Pb(3), one Pb(5), and one Te(1) atom to form edge-sharing OTePb3 tetrahedra. In the third O site, O(3) is bonded to one Pb(2), one Pb(4), one Pb(6), and one Te(2) atom to form distorted edge-sharing OTePb3 tetrahedra. In the fourth O site, O(4) is bonded to one Pb(2), one Pb(4), one Pb(6), and one Te(2) atom to form edge-sharing OTePb3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Pb(3), one Te(1), and one Te(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Pb(3), one Te(1), and one Te(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Pb(4) and one Te(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Pb(5) and one Te(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(5), and one Te(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Pb(1), one Pb(5), and one Te(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Pb(2), one Pb(6), and one Te(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2), one Pb(6), and one Te(4) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to two equivalent Mg(1) atoms. In the second Br site, Br(2) is bonded in a single-bond geometry to one Mg(1) atom. In the third Br site, Br(3) is bonded in a single-bond geometry to one Mg(1) atom. In the fourth Br site, Br(4) is bonded in a 2-coordinate geometry to one Pb(4) and one Pb(6) atom. is represented by the CIF card [CIF]
data_MgTe4Pb6(BrO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   9.598
_cell_length_c   12.140
_cell_angle_alpha   105.082
_cell_angle_beta   89.246
_cell_angle_gamma   108.538
_symmetry_Int_Tables_number   1
_cell_volume   616.496
_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  0.287  0.691  0.055  1.0
  Te  Te1  1  0.602  0.195  0.091  1.0
  Te  Te2  1  0.431  0.862  0.896  1.0
  Te  Te3  1  0.861  0.707  0.410  1.0
  Te  Te4  1  0.120  0.274  0.597  1.0
  Pb  Pb5  1  0.247  0.463  0.234  1.0
  Pb  Pb6  1  0.749  0.526  0.784  1.0
  Pb  Pb7  1  0.015  0.036  0.194  1.0
  Pb  Pb8  1  0.972  0.932  0.748  1.0
  Pb  Pb9  1  0.680  0.313  0.405  1.0
  Pb  Pb10  1  0.335  0.654  0.602  1.0
  Br  Br11  1  0.827  0.650  0.087  1.0
  Br  Br12  1  0.209  0.415  0.932  1.0
  Br  Br13  1  0.425  0.848  0.264  1.0
  Br  Br14  1  0.498  0.041  0.623  1.0
  O  O15  1  0.864  0.259  0.223  1.0
  O  O16  1  0.407  0.256  0.223  1.0
  O  O17  1  0.117  0.749  0.785  1.0
  O  O18  1  0.622  0.742  0.782  1.0
  O  O19  1  0.739  0.026  0.046  1.0
  O  O20  1  0.286  0.026  0.041  1.0
  O  O21  1  0.870  0.759  0.571  1.0
  O  O22  1  0.070  0.221  0.438  1.0
  O  O23  1  0.018  0.556  0.395  1.0
  O  O24  1  0.547  0.558  0.392  1.0
  O  O25  1  0.971  0.431  0.624  1.0
  O  O26  1  0.440  0.424  0.616  1.0
[/CIF]
.
The material structure described by MgPb6Te4(O3Br)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one Pb(1), one Te(2), one Br(2), one Br(3), and two equivalent Br(1) atoms. There are six inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one Mg(1), one O(1), one O(10), one O(2), and one O(9) atom. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(3), and one O(4) atom. In the third Pb site, Pb(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(7), and one Br(4) atom. In the fifth Pb site, Pb(5) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(2), one O(8), and one O(9) atom. In the sixth Pb site, Pb(6) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(3), one O(4), and one Br(4) atom. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted trigonal pyramidal geometry to one O(1), one O(2), one O(5), and one O(6) atom. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Mg(1), one O(3), one O(4), one O(5), and one O(6) atom. In the third Te site, Te(3) is bonded in a distorted T-shaped geometry to one O(10), one O(7), and one O(9) atom. In the fourth Te site, Te(4) is bonded in a distorted T-shaped geometry to one O(11), one O(12), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Pb(1), one Pb(3), one Pb(5), and one Te(1) atom to form edge-sharing OTePb3 tetrahedra. In the second O site, O(2) is bonded to one Pb(1), one Pb(3), one Pb(5), and one Te(1) atom to form edge-sharing OTePb3 tetrahedra. In the third O site, O(3) is bonded to one Pb(2), one Pb(4), one Pb(6), and one Te(2) atom to form distorted edge-sharing OTePb3 tetrahedra. In the fourth O site, O(4) is bonded to one Pb(2), one Pb(4), one Pb(6), and one Te(2) atom to form edge-sharing OTePb3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Pb(3), one Te(1), and one Te(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Pb(3), one Te(1), and one Te(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Pb(4) and one Te(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Pb(5) and one Te(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(5), and one Te(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Pb(1), one Pb(5), and one Te(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Pb(2), one Pb(6), and one Te(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2), one Pb(6), and one Te(4) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to two equivalent Mg(1) atoms. In the second Br site, Br(2) is bonded in a single-bond geometry to one Mg(1) atom. In the third Br site, Br(3) is bonded in a single-bond geometry to one Mg(1) atom. In the fourth Br site, Br(4) is bonded in a 2-coordinate geometry to one Pb(4) and one Pb(6) atom. is represented by the CIF card [CIF]
data_MgTe4Pb6(BrO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   9.598
_cell_length_c   12.140
_cell_angle_alpha   105.082
_cell_angle_beta   89.246
_cell_angle_gamma   108.538
_symmetry_Int_Tables_number   1
_cell_volume   616.496
_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  0.287  0.691  0.055  1.0
  Te  Te1  1  0.602  0.195  0.091  1.0
  Te  Te2  1  0.431  0.862  0.896  1.0
  Te  Te3  1  0.861  0.707  0.410  1.0
  Te  Te4  1  0.120  0.274  0.597  1.0
  Pb  Pb5  1  0.247  0.463  0.234  1.0
  Pb  Pb6  1  0.749  0.526  0.784  1.0
  Pb  Pb7  1  0.015  0.036  0.194  1.0
  Pb  Pb8  1  0.972  0.932  0.748  1.0
  Pb  Pb9  1  0.680  0.313  0.405  1.0
  Pb  Pb10  1  0.335  0.654  0.602  1.0
  Br  Br11  1  0.827  0.650  0.087  1.0
  Br  Br12  1  0.209  0.415  0.932  1.0
  Br  Br13  1  0.425  0.848  0.264  1.0
  Br  Br14  1  0.498  0.041  0.623  1.0
  O  O15  1  0.864  0.259  0.223  1.0
  O  O16  1  0.407  0.256  0.223  1.0
  O  O17  1  0.117  0.749  0.785  1.0
  O  O18  1  0.622  0.742  0.782  1.0
  O  O19  1  0.739  0.026  0.046  1.0
  O  O20  1  0.286  0.026  0.041  1.0
  O  O21  1  0.870  0.759  0.571  1.0
  O  O22  1  0.070  0.221  0.438  1.0
  O  O23  1  0.018  0.556  0.395  1.0
  O  O24  1  0.547  0.558  0.392  1.0
  O  O25  1  0.971  0.431  0.624  1.0
  O  O26  1  0.440  0.424  0.616  1.0
[/CIF]
.