The compound described by BeCe3CrS7 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. Ce(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Cr(1) is bonded to six equivalent S(1) atoms to form face-sharing CrS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Ce(1) and two equivalent Cr(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 Ce(1) atoms. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to one Be(1) and three equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_Ce3BeCrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.934
_cell_length_b   9.934
_cell_length_c   5.836
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   498.779
_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
  Ce  Ce0  1  0.618  0.864  0.250  1.0
  Ce  Ce1  1  0.136  0.754  0.250  1.0
  Ce  Ce2  1  0.246  0.382  0.250  1.0
  Ce  Ce3  1  0.382  0.136  0.750  1.0
  Ce  Ce4  1  0.864  0.246  0.750  1.0
  Ce  Ce5  1  0.754  0.618  0.750  1.0
  Be  Be6  1  0.333  0.667  0.840  1.0
  Be  Be7  1  0.667  0.333  0.340  1.0
  Cr  Cr8  1  0.000  0.000  0.483  1.0
  Cr  Cr9  1  0.000  0.000  0.983  1.0
  S  S10  1  0.771  0.920  0.731  1.0
  S  S11  1  0.080  0.852  0.731  1.0
  S  S12  1  0.148  0.229  0.731  1.0
  S  S13  1  0.229  0.080  0.231  1.0
  S  S14  1  0.920  0.148  0.231  1.0
  S  S15  1  0.852  0.771  0.231  1.0
  S  S16  1  0.482  0.591  0.973  1.0
  S  S17  1  0.409  0.891  0.973  1.0
  S  S18  1  0.109  0.518  0.973  1.0
  S  S19  1  0.518  0.409  0.473  1.0
  S  S20  1  0.591  0.109  0.473  1.0
  S  S21  1  0.891  0.482  0.473  1.0
  S  S22  1  0.333  0.667  0.481  1.0
  S  S23  1  0.667  0.333  0.981  1.0
[/CIF]
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The compound described by BeCe3CrS7 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. Ce(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Cr(1) is bonded to six equivalent S(1) atoms to form face-sharing CrS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Ce(1) and two equivalent Cr(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 Ce(1) atoms. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to one Be(1) and three equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_Ce3BeCrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.934
_cell_length_b   9.934
_cell_length_c   5.836
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   498.779
_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
  Ce  Ce0  1  0.618  0.864  0.250  1.0
  Ce  Ce1  1  0.136  0.754  0.250  1.0
  Ce  Ce2  1  0.246  0.382  0.250  1.0
  Ce  Ce3  1  0.382  0.136  0.750  1.0
  Ce  Ce4  1  0.864  0.246  0.750  1.0
  Ce  Ce5  1  0.754  0.618  0.750  1.0
  Be  Be6  1  0.333  0.667  0.840  1.0
  Be  Be7  1  0.667  0.333  0.340  1.0
  Cr  Cr8  1  0.000  0.000  0.483  1.0
  Cr  Cr9  1  0.000  0.000  0.983  1.0
  S  S10  1  0.771  0.920  0.731  1.0
  S  S11  1  0.080  0.852  0.731  1.0
  S  S12  1  0.148  0.229  0.731  1.0
  S  S13  1  0.229  0.080  0.231  1.0
  S  S14  1  0.920  0.148  0.231  1.0
  S  S15  1  0.852  0.771  0.231  1.0
  S  S16  1  0.482  0.591  0.973  1.0
  S  S17  1  0.409  0.891  0.973  1.0
  S  S18  1  0.109  0.518  0.973  1.0
  S  S19  1  0.518  0.409  0.473  1.0
  S  S20  1  0.591  0.109  0.473  1.0
  S  S21  1  0.891  0.482  0.473  1.0
  S  S22  1  0.333  0.667  0.481  1.0
  S  S23  1  0.667  0.333  0.981  1.0
[/CIF]
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