The material described by LaSI is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbca space group. La(1) is bonded in a 7-coordinate geometry to four equivalent S(1) and three equivalent I(1) atoms. S(1) is bonded to four equivalent La(1) atoms to form a mixture of corner and edge-sharing SLa4 tetrahedra. I(1) is bonded in a distorted trigonal planar geometry to three equivalent La(1) atoms. is represented by the CIF card [CIF]
data_LaSI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.132
_cell_length_b   7.406
_cell_length_c   14.699
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   776.381
_cell_formula_units_Z   8
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  0.257  0.971  0.916  1.0
  La  La1  1  0.743  0.029  0.084  1.0
  La  La2  1  0.243  0.471  0.084  1.0
  La  La3  1  0.743  0.529  0.416  1.0
  La  La4  1  0.757  0.529  0.916  1.0
  La  La5  1  0.257  0.471  0.584  1.0
  La  La6  1  0.757  0.029  0.584  1.0
  La  La7  1  0.243  0.971  0.416  1.0
  S  S8  1  0.999  0.743  0.522  1.0
  S  S9  1  0.001  0.257  0.478  1.0
  S  S10  1  0.501  0.243  0.478  1.0
  S  S11  1  0.001  0.757  0.022  1.0
  S  S12  1  0.499  0.757  0.522  1.0
  S  S13  1  0.999  0.243  0.978  1.0
  S  S14  1  0.499  0.257  0.978  1.0
  S  S15  1  0.501  0.743  0.022  1.0
  I  I16  1  0.182  0.594  0.801  1.0
  I  I17  1  0.818  0.406  0.199  1.0
  I  I18  1  0.318  0.094  0.199  1.0
  I  I19  1  0.818  0.906  0.301  1.0
  I  I20  1  0.682  0.906  0.801  1.0
  I  I21  1  0.182  0.094  0.699  1.0
  I  I22  1  0.682  0.406  0.699  1.0
  I  I23  1  0.318  0.594  0.301  1.0
[/CIF]
.
The material described by LaSI is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbca space group. La(1) is bonded in a 7-coordinate geometry to four equivalent S(1) and three equivalent I(1) atoms. S(1) is bonded to four equivalent La(1) atoms to form a mixture of corner and edge-sharing SLa4 tetrahedra. I(1) is bonded in a distorted trigonal planar geometry to three equivalent La(1) atoms. is represented by the CIF card [CIF]
data_LaSI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.132
_cell_length_b   7.406
_cell_length_c   14.699
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   776.381
_cell_formula_units_Z   8
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  0.257  0.971  0.916  1.0
  La  La1  1  0.743  0.029  0.084  1.0
  La  La2  1  0.243  0.471  0.084  1.0
  La  La3  1  0.743  0.529  0.416  1.0
  La  La4  1  0.757  0.529  0.916  1.0
  La  La5  1  0.257  0.471  0.584  1.0
  La  La6  1  0.757  0.029  0.584  1.0
  La  La7  1  0.243  0.971  0.416  1.0
  S  S8  1  0.999  0.743  0.522  1.0
  S  S9  1  0.001  0.257  0.478  1.0
  S  S10  1  0.501  0.243  0.478  1.0
  S  S11  1  0.001  0.757  0.022  1.0
  S  S12  1  0.499  0.757  0.522  1.0
  S  S13  1  0.999  0.243  0.978  1.0
  S  S14  1  0.499  0.257  0.978  1.0
  S  S15  1  0.501  0.743  0.022  1.0
  I  I16  1  0.182  0.594  0.801  1.0
  I  I17  1  0.818  0.406  0.199  1.0
  I  I18  1  0.318  0.094  0.199  1.0
  I  I19  1  0.818  0.906  0.301  1.0
  I  I20  1  0.682  0.906  0.801  1.0
  I  I21  1  0.182  0.094  0.699  1.0
  I  I22  1  0.682  0.406  0.699  1.0
  I  I23  1  0.318  0.594  0.301  1.0
[/CIF]
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