The material described by TlFeSe2 crystallizes in the tetragonal I-4m2 space group. Fe(1) is bonded to four equivalent Se(1) atoms to form corner-sharing FeSe4 tetrahedra. Tl(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Se(1) atoms. Se(1) is bonded in a water-like geometry to two equivalent Fe(1) and four equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_TlFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.624
_cell_length_b   7.624
_cell_length_c   7.624
_cell_angle_alpha   151.343
_cell_angle_beta   151.343
_cell_angle_gamma   40.973
_symmetry_Int_Tables_number   1
_cell_volume   101.701
_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
  Tl  Tl0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.250  0.750  0.500  1.0
  Se  Se2  1  0.648  0.648  0.000  1.0
  Se  Se3  1  0.352  0.352  0.000  1.0
[/CIF]
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The material described by TlFeSe2 crystallizes in the tetragonal I-4m2 space group. Fe(1) is bonded to four equivalent Se(1) atoms to form corner-sharing FeSe4 tetrahedra. Tl(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Se(1) atoms. Se(1) is bonded in a water-like geometry to two equivalent Fe(1) and four equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_TlFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.624
_cell_length_b   7.624
_cell_length_c   7.624
_cell_angle_alpha   151.343
_cell_angle_beta   151.343
_cell_angle_gamma   40.973
_symmetry_Int_Tables_number   1
_cell_volume   101.701
_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
  Tl  Tl0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.250  0.750  0.500  1.0
  Se  Se2  1  0.648  0.648  0.000  1.0
  Se  Se3  1  0.352  0.352  0.000  1.0
[/CIF]
.