The material described by BeLa3ScS7 crystallizes in the hexagonal P6_3 space group. Be(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. La(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Sc(1) is bonded to six equivalent S(3) atoms to form face-sharing ScS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted tetrahedral geometry to one Be(1) and three equivalent La(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 6-coordinate geometry to four equivalent La(1) and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_La3ScBeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.240
_cell_length_b   10.240
_cell_length_c   6.058
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   550.166
_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  0.139  0.394  0.247  1.0
  La  La1  1  0.861  0.606  0.747  1.0
  La  La2  1  0.606  0.746  0.247  1.0
  La  La3  1  0.254  0.861  0.247  1.0
  La  La4  1  0.746  0.139  0.747  1.0
  La  La5  1  0.394  0.254  0.747  1.0
  Sc  Sc6  1  0.000  0.000  0.019  1.0
  Sc  Sc7  1  0.000  0.000  0.519  1.0
  Be  Be8  1  0.333  0.667  0.659  1.0
  Be  Be9  1  0.667  0.333  0.159  1.0
  S  S10  1  0.333  0.667  0.009  1.0
  S  S11  1  0.667  0.333  0.509  1.0
  S  S12  1  0.406  0.520  0.530  1.0
  S  S13  1  0.594  0.480  0.030  1.0
  S  S14  1  0.480  0.886  0.530  1.0
  S  S15  1  0.114  0.594  0.530  1.0
  S  S16  1  0.886  0.406  0.030  1.0
  S  S17  1  0.520  0.114  0.030  1.0
  S  S18  1  0.081  0.231  0.772  1.0
  S  S19  1  0.919  0.769  0.272  1.0
  S  S20  1  0.769  0.850  0.772  1.0
  S  S21  1  0.150  0.919  0.772  1.0
  S  S22  1  0.850  0.081  0.272  1.0
  S  S23  1  0.231  0.150  0.272  1.0
[/CIF]
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The material described by BeLa3ScS7 crystallizes in the hexagonal P6_3 space group. Be(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. La(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Sc(1) is bonded to six equivalent S(3) atoms to form face-sharing ScS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted tetrahedral geometry to one Be(1) and three equivalent La(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 6-coordinate geometry to four equivalent La(1) and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_La3ScBeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.240
_cell_length_b   10.240
_cell_length_c   6.058
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   550.166
_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  0.139  0.394  0.247  1.0
  La  La1  1  0.861  0.606  0.747  1.0
  La  La2  1  0.606  0.746  0.247  1.0
  La  La3  1  0.254  0.861  0.247  1.0
  La  La4  1  0.746  0.139  0.747  1.0
  La  La5  1  0.394  0.254  0.747  1.0
  Sc  Sc6  1  0.000  0.000  0.019  1.0
  Sc  Sc7  1  0.000  0.000  0.519  1.0
  Be  Be8  1  0.333  0.667  0.659  1.0
  Be  Be9  1  0.667  0.333  0.159  1.0
  S  S10  1  0.333  0.667  0.009  1.0
  S  S11  1  0.667  0.333  0.509  1.0
  S  S12  1  0.406  0.520  0.530  1.0
  S  S13  1  0.594  0.480  0.030  1.0
  S  S14  1  0.480  0.886  0.530  1.0
  S  S15  1  0.114  0.594  0.530  1.0
  S  S16  1  0.886  0.406  0.030  1.0
  S  S17  1  0.520  0.114  0.030  1.0
  S  S18  1  0.081  0.231  0.772  1.0
  S  S19  1  0.919  0.769  0.272  1.0
  S  S20  1  0.769  0.850  0.772  1.0
  S  S21  1  0.150  0.919  0.772  1.0
  S  S22  1  0.850  0.081  0.272  1.0
  S  S23  1  0.231  0.150  0.272  1.0
[/CIF]
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