The material described by Tl2BiP2S7 crystallizes in the monoclinic C2/c space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one S(1) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(1), one S(4), and one S(5) atom. Bi(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(7), and two equivalent S(6) atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent Bi(1)S7 pentagonal bipyramids,  a cornercorner with one P(2)S4 tetrahedra,  an edgeedge with one P(1)PS3 tetrahedra, and edges with two equivalent P(2)S4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one P(1), one S(3), one S(5), and one S(7) atom to form distorted PPS3 tetrahedra that share  an edgeedge with one Bi(1)S7 pentagonal bipyramid. In the second P site, P(2) is bonded to one S(1), one S(2), one S(4), and one S(6) atom to form PS4 tetrahedra that share  a cornercorner with one Bi(1)S7 pentagonal bipyramid and edges with two equivalent Bi(1)S7 pentagonal bipyramids. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Tl(1), one Tl(2), one Bi(1), and one P(2) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Bi(1) and one P(2) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one Bi(1) and one P(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Tl(2), one Bi(1), and one P(2) atom. In the fifth S site, S(5) is bonded in a distorted L-shaped geometry to one Tl(2) and one P(1) atom. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to two equivalent Bi(1) and one P(2) atom. In the seventh S site, S(7) is bonded in an L-shaped geometry to one Bi(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Tl2BiP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.271
_cell_length_b   12.271
_cell_length_c   19.095
_cell_angle_alpha   61.414
_cell_angle_beta   61.414
_cell_angle_gamma   32.252
_symmetry_Int_Tables_number   1
_cell_volume   1330.446
_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
  Tl  Tl0  1  0.523  0.463  0.882  1.0
  Tl  Tl1  1  0.463  0.523  0.382  1.0
  Tl  Tl2  1  0.477  0.537  0.118  1.0
  Tl  Tl3  1  0.179  0.173  0.473  1.0
  Tl  Tl4  1  0.537  0.477  0.618  1.0
  Tl  Tl5  1  0.821  0.827  0.527  1.0
  Tl  Tl6  1  0.827  0.821  0.027  1.0
  Tl  Tl7  1  0.173  0.179  0.973  1.0
  Bi  Bi8  1  0.214  0.113  0.753  1.0
  Bi  Bi9  1  0.786  0.887  0.247  1.0
  Bi  Bi10  1  0.887  0.786  0.747  1.0
  Bi  Bi11  1  0.113  0.214  0.253  1.0
  P  P12  1  0.972  0.930  0.808  1.0
  P  P13  1  0.070  0.028  0.692  1.0
  P  P14  1  0.665  0.666  0.362  1.0
  P  P15  1  0.028  0.070  0.192  1.0
  P  P16  1  0.335  0.334  0.638  1.0
  P  P17  1  0.930  0.972  0.308  1.0
  P  P18  1  0.666  0.665  0.862  1.0
  P  P19  1  0.334  0.335  0.138  1.0
  S  S20  1  0.360  0.859  0.393  1.0
  S  S21  1  0.141  0.640  0.107  1.0
  S  S22  1  0.721  0.743  0.402  1.0
  S  S23  1  0.684  0.116  0.802  1.0
  S  S24  1  0.316  0.884  0.198  1.0
  S  S25  1  0.834  0.371  0.412  1.0
  S  S26  1  0.988  0.954  0.898  1.0
  S  S27  1  0.012  0.046  0.102  1.0
  S  S28  1  0.859  0.360  0.893  1.0
  S  S29  1  0.673  0.762  0.738  1.0
  S  S30  1  0.116  0.684  0.302  1.0
  S  S31  1  0.166  0.629  0.588  1.0
  S  S32  1  0.629  0.166  0.088  1.0
  S  S33  1  0.640  0.141  0.607  1.0
  S  S34  1  0.371  0.834  0.912  1.0
  S  S35  1  0.884  0.316  0.698  1.0
  S  S36  1  0.954  0.988  0.398  1.0
  S  S37  1  0.762  0.673  0.238  1.0
  S  S38  1  0.238  0.327  0.762  1.0
  S  S39  1  0.257  0.279  0.098  1.0
  S  S40  1  0.176  0.633  0.804  1.0
  S  S41  1  0.743  0.721  0.902  1.0
  S  S42  1  0.633  0.176  0.304  1.0
  S  S43  1  0.279  0.257  0.598  1.0
  S  S44  1  0.327  0.238  0.262  1.0
  S  S45  1  0.824  0.367  0.196  1.0
  S  S46  1  0.367  0.824  0.696  1.0
  S  S47  1  0.046  0.012  0.602  1.0
[/CIF]
.
The material described by Tl2BiP2S7 crystallizes in the monoclinic C2/c space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one S(1) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(1), one S(4), and one S(5) atom. Bi(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(7), and two equivalent S(6) atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent Bi(1)S7 pentagonal bipyramids,  a cornercorner with one P(2)S4 tetrahedra,  an edgeedge with one P(1)PS3 tetrahedra, and edges with two equivalent P(2)S4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one P(1), one S(3), one S(5), and one S(7) atom to form distorted PPS3 tetrahedra that share  an edgeedge with one Bi(1)S7 pentagonal bipyramid. In the second P site, P(2) is bonded to one S(1), one S(2), one S(4), and one S(6) atom to form PS4 tetrahedra that share  a cornercorner with one Bi(1)S7 pentagonal bipyramid and edges with two equivalent Bi(1)S7 pentagonal bipyramids. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Tl(1), one Tl(2), one Bi(1), and one P(2) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Bi(1) and one P(2) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one Bi(1) and one P(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Tl(2), one Bi(1), and one P(2) atom. In the fifth S site, S(5) is bonded in a distorted L-shaped geometry to one Tl(2) and one P(1) atom. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to two equivalent Bi(1) and one P(2) atom. In the seventh S site, S(7) is bonded in an L-shaped geometry to one Bi(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Tl2BiP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.271
_cell_length_b   12.271
_cell_length_c   19.095
_cell_angle_alpha   61.414
_cell_angle_beta   61.414
_cell_angle_gamma   32.252
_symmetry_Int_Tables_number   1
_cell_volume   1330.446
_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
  Tl  Tl0  1  0.523  0.463  0.882  1.0
  Tl  Tl1  1  0.463  0.523  0.382  1.0
  Tl  Tl2  1  0.477  0.537  0.118  1.0
  Tl  Tl3  1  0.179  0.173  0.473  1.0
  Tl  Tl4  1  0.537  0.477  0.618  1.0
  Tl  Tl5  1  0.821  0.827  0.527  1.0
  Tl  Tl6  1  0.827  0.821  0.027  1.0
  Tl  Tl7  1  0.173  0.179  0.973  1.0
  Bi  Bi8  1  0.214  0.113  0.753  1.0
  Bi  Bi9  1  0.786  0.887  0.247  1.0
  Bi  Bi10  1  0.887  0.786  0.747  1.0
  Bi  Bi11  1  0.113  0.214  0.253  1.0
  P  P12  1  0.972  0.930  0.808  1.0
  P  P13  1  0.070  0.028  0.692  1.0
  P  P14  1  0.665  0.666  0.362  1.0
  P  P15  1  0.028  0.070  0.192  1.0
  P  P16  1  0.335  0.334  0.638  1.0
  P  P17  1  0.930  0.972  0.308  1.0
  P  P18  1  0.666  0.665  0.862  1.0
  P  P19  1  0.334  0.335  0.138  1.0
  S  S20  1  0.360  0.859  0.393  1.0
  S  S21  1  0.141  0.640  0.107  1.0
  S  S22  1  0.721  0.743  0.402  1.0
  S  S23  1  0.684  0.116  0.802  1.0
  S  S24  1  0.316  0.884  0.198  1.0
  S  S25  1  0.834  0.371  0.412  1.0
  S  S26  1  0.988  0.954  0.898  1.0
  S  S27  1  0.012  0.046  0.102  1.0
  S  S28  1  0.859  0.360  0.893  1.0
  S  S29  1  0.673  0.762  0.738  1.0
  S  S30  1  0.116  0.684  0.302  1.0
  S  S31  1  0.166  0.629  0.588  1.0
  S  S32  1  0.629  0.166  0.088  1.0
  S  S33  1  0.640  0.141  0.607  1.0
  S  S34  1  0.371  0.834  0.912  1.0
  S  S35  1  0.884  0.316  0.698  1.0
  S  S36  1  0.954  0.988  0.398  1.0
  S  S37  1  0.762  0.673  0.238  1.0
  S  S38  1  0.238  0.327  0.762  1.0
  S  S39  1  0.257  0.279  0.098  1.0
  S  S40  1  0.176  0.633  0.804  1.0
  S  S41  1  0.743  0.721  0.902  1.0
  S  S42  1  0.633  0.176  0.304  1.0
  S  S43  1  0.279  0.257  0.598  1.0
  S  S44  1  0.327  0.238  0.262  1.0
  S  S45  1  0.824  0.367  0.196  1.0
  S  S46  1  0.367  0.824  0.696  1.0
  S  S47  1  0.046  0.012  0.602  1.0
[/CIF]
.