The material structure described by MnTl2As2S5 crystallizes in the orthorhombic Cmce space group. Mn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form edge-sharing MnS6 octahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to two equivalent S(1) atoms. In the second Tl site, Tl(2) is bonded in an L-shaped geometry to two equivalent S(2) atoms. As(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mn(1), one Tl(1), and one As(1) atom. In the second S site, S(2) is bonded to two equivalent Mn(1), one Tl(2), and one As(1) atom to form a mixture of distorted edge and corner-sharing SMn2TlAs trigonal pyramids. In the third S site, S(3) is bonded in a water-like geometry to two equivalent As(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnTl2As2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.742
_cell_length_b   8.742
_cell_length_c   17.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   127.608
_symmetry_Int_Tables_number   1
_cell_volume   1034.068
_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
  Mn  Mn0  1  0.103  0.603  0.250  1.0
  Mn  Mn1  1  0.897  0.397  0.750  1.0
  Mn  Mn2  1  0.603  0.103  0.250  1.0
  Mn  Mn3  1  0.397  0.897  0.750  1.0
  Tl  Tl4  1  0.649  0.351  0.000  1.0
  Tl  Tl5  1  0.149  0.851  0.500  1.0
  Tl  Tl6  1  0.912  0.912  0.319  1.0
  Tl  Tl7  1  0.351  0.649  0.000  1.0
  Tl  Tl8  1  0.088  0.088  0.681  1.0
  Tl  Tl9  1  0.851  0.149  0.500  1.0
  Tl  Tl10  1  0.588  0.588  0.819  1.0
  Tl  Tl11  1  0.412  0.412  0.181  1.0
  As  As12  1  0.415  0.649  0.393  1.0
  As  As13  1  0.351  0.585  0.607  1.0
  As  As14  1  0.085  0.851  0.893  1.0
  As  As15  1  0.851  0.085  0.893  1.0
  As  As16  1  0.585  0.351  0.607  1.0
  As  As17  1  0.915  0.149  0.107  1.0
  As  As18  1  0.149  0.915  0.107  1.0
  As  As19  1  0.649  0.415  0.393  1.0
  S  S20  1  0.049  0.610  0.104  1.0
  S  S21  1  0.470  0.745  0.265  1.0
  S  S22  1  0.255  0.530  0.735  1.0
  S  S23  1  0.845  0.845  0.120  1.0
  S  S24  1  0.110  0.549  0.396  1.0
  S  S25  1  0.755  0.030  0.765  1.0
  S  S26  1  0.345  0.345  0.380  1.0
  S  S27  1  0.390  0.951  0.896  1.0
  S  S28  1  0.610  0.049  0.104  1.0
  S  S29  1  0.155  0.155  0.880  1.0
  S  S30  1  0.890  0.451  0.604  1.0
  S  S31  1  0.970  0.245  0.235  1.0
  S  S32  1  0.655  0.655  0.620  1.0
  S  S33  1  0.030  0.755  0.765  1.0
  S  S34  1  0.745  0.470  0.265  1.0
  S  S35  1  0.451  0.890  0.604  1.0
  S  S36  1  0.951  0.390  0.896  1.0
  S  S37  1  0.549  0.110  0.396  1.0
  S  S38  1  0.530  0.255  0.735  1.0
  S  S39  1  0.245  0.970  0.235  1.0
[/CIF]
.
The material structure described by MnTl2As2S5 crystallizes in the orthorhombic Cmce space group. Mn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form edge-sharing MnS6 octahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to two equivalent S(1) atoms. In the second Tl site, Tl(2) is bonded in an L-shaped geometry to two equivalent S(2) atoms. As(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mn(1), one Tl(1), and one As(1) atom. In the second S site, S(2) is bonded to two equivalent Mn(1), one Tl(2), and one As(1) atom to form a mixture of distorted edge and corner-sharing SMn2TlAs trigonal pyramids. In the third S site, S(3) is bonded in a water-like geometry to two equivalent As(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnTl2As2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.742
_cell_length_b   8.742
_cell_length_c   17.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   127.608
_symmetry_Int_Tables_number   1
_cell_volume   1034.068
_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
  Mn  Mn0  1  0.103  0.603  0.250  1.0
  Mn  Mn1  1  0.897  0.397  0.750  1.0
  Mn  Mn2  1  0.603  0.103  0.250  1.0
  Mn  Mn3  1  0.397  0.897  0.750  1.0
  Tl  Tl4  1  0.649  0.351  0.000  1.0
  Tl  Tl5  1  0.149  0.851  0.500  1.0
  Tl  Tl6  1  0.912  0.912  0.319  1.0
  Tl  Tl7  1  0.351  0.649  0.000  1.0
  Tl  Tl8  1  0.088  0.088  0.681  1.0
  Tl  Tl9  1  0.851  0.149  0.500  1.0
  Tl  Tl10  1  0.588  0.588  0.819  1.0
  Tl  Tl11  1  0.412  0.412  0.181  1.0
  As  As12  1  0.415  0.649  0.393  1.0
  As  As13  1  0.351  0.585  0.607  1.0
  As  As14  1  0.085  0.851  0.893  1.0
  As  As15  1  0.851  0.085  0.893  1.0
  As  As16  1  0.585  0.351  0.607  1.0
  As  As17  1  0.915  0.149  0.107  1.0
  As  As18  1  0.149  0.915  0.107  1.0
  As  As19  1  0.649  0.415  0.393  1.0
  S  S20  1  0.049  0.610  0.104  1.0
  S  S21  1  0.470  0.745  0.265  1.0
  S  S22  1  0.255  0.530  0.735  1.0
  S  S23  1  0.845  0.845  0.120  1.0
  S  S24  1  0.110  0.549  0.396  1.0
  S  S25  1  0.755  0.030  0.765  1.0
  S  S26  1  0.345  0.345  0.380  1.0
  S  S27  1  0.390  0.951  0.896  1.0
  S  S28  1  0.610  0.049  0.104  1.0
  S  S29  1  0.155  0.155  0.880  1.0
  S  S30  1  0.890  0.451  0.604  1.0
  S  S31  1  0.970  0.245  0.235  1.0
  S  S32  1  0.655  0.655  0.620  1.0
  S  S33  1  0.030  0.755  0.765  1.0
  S  S34  1  0.745  0.470  0.265  1.0
  S  S35  1  0.451  0.890  0.604  1.0
  S  S36  1  0.951  0.390  0.896  1.0
  S  S37  1  0.549  0.110  0.396  1.0
  S  S38  1  0.530  0.255  0.735  1.0
  S  S39  1  0.245  0.970  0.235  1.0
[/CIF]
.