The crystal structure described by BeLa3TiS7 crystallizes in the hexagonal P6_3 space group. Be(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. La(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Ti(1) is bonded to six equivalent S(1) atoms to form face-sharing TiS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Be(1) and three equivalent La(1) atoms. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to one Be(1) and three equivalent La(1) atoms. is represented by the CIF file [CIF]
data_La3TiBeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.321
_cell_length_b   10.321
_cell_length_c   5.818
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   536.693
_cell_formula_units_Z   2
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
  La  La0  1  0.745  0.137  0.249  1.0
  La  La1  1  0.391  0.255  0.249  1.0
  La  La2  1  0.863  0.609  0.249  1.0
  La  La3  1  0.255  0.863  0.749  1.0
  La  La4  1  0.609  0.745  0.749  1.0
  La  La5  1  0.137  0.391  0.749  1.0
  Ti  Ti6  1  0.000  0.000  0.015  1.0
  Ti  Ti7  1  0.000  0.000  0.515  1.0
  Be  Be8  1  0.667  0.333  0.659  1.0
  Be  Be9  1  0.333  0.667  0.159  1.0
  S  S10  1  0.853  0.077  0.766  1.0
  S  S11  1  0.224  0.147  0.766  1.0
  S  S12  1  0.923  0.776  0.766  1.0
  S  S13  1  0.147  0.923  0.266  1.0
  S  S14  1  0.776  0.853  0.266  1.0
  S  S15  1  0.077  0.224  0.266  1.0
  S  S16  1  0.885  0.403  0.532  1.0
  S  S17  1  0.518  0.115  0.532  1.0
  S  S18  1  0.597  0.482  0.532  1.0
  S  S19  1  0.115  0.597  0.032  1.0
  S  S20  1  0.482  0.885  0.032  1.0
  S  S21  1  0.403  0.518  0.032  1.0
  S  S22  1  0.667  0.333  0.017  1.0
  S  S23  1  0.333  0.667  0.517  1.0
[/CIF]
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The crystal structure described by BeLa3TiS7 crystallizes in the hexagonal P6_3 space group. Be(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. La(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Ti(1) is bonded to six equivalent S(1) atoms to form face-sharing TiS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Be(1) and three equivalent La(1) atoms. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to one Be(1) and three equivalent La(1) atoms. is represented by the CIF file [CIF]
data_La3TiBeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.321
_cell_length_b   10.321
_cell_length_c   5.818
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   536.693
_cell_formula_units_Z   2
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
  La  La0  1  0.745  0.137  0.249  1.0
  La  La1  1  0.391  0.255  0.249  1.0
  La  La2  1  0.863  0.609  0.249  1.0
  La  La3  1  0.255  0.863  0.749  1.0
  La  La4  1  0.609  0.745  0.749  1.0
  La  La5  1  0.137  0.391  0.749  1.0
  Ti  Ti6  1  0.000  0.000  0.015  1.0
  Ti  Ti7  1  0.000  0.000  0.515  1.0
  Be  Be8  1  0.667  0.333  0.659  1.0
  Be  Be9  1  0.333  0.667  0.159  1.0
  S  S10  1  0.853  0.077  0.766  1.0
  S  S11  1  0.224  0.147  0.766  1.0
  S  S12  1  0.923  0.776  0.766  1.0
  S  S13  1  0.147  0.923  0.266  1.0
  S  S14  1  0.776  0.853  0.266  1.0
  S  S15  1  0.077  0.224  0.266  1.0
  S  S16  1  0.885  0.403  0.532  1.0
  S  S17  1  0.518  0.115  0.532  1.0
  S  S18  1  0.597  0.482  0.532  1.0
  S  S19  1  0.115  0.597  0.032  1.0
  S  S20  1  0.482  0.885  0.032  1.0
  S  S21  1  0.403  0.518  0.032  1.0
  S  S22  1  0.667  0.333  0.017  1.0
  S  S23  1  0.333  0.667  0.517  1.0
[/CIF]
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