data_LaCd2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCd2Si
_chemical_formula_sum   'La1 Cd2 Si1'
_cell_volume   95.91
_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
  La  La2  1  0.82  0.82  0.82  1.0
  Cd  Cd0  1  0.45  0.45  0.45  1.0
  Cd  Cd1  1  0.63  0.63  0.63  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_LaCd2Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaCd2Si
_chemical_formula_sum   'La3 Cd6 Si3'
_cell_volume   287.74
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.18  1.0
  Cd  Cd1  3  0.0  0.0  0.37  1.0
  Cd  Cd2  3  0.0  0.0  0.55  1.0
  Si  Si3  3  0.0  0.0  -0.0  1.0

La Cd Cd Si
La Cd Cd Si 0 2 o o o 0 3 + + + 1 2 o o o 
LaCd2Si crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted linear geometry to one Cd(2), three equivalent Cd(1), and one Si(1) atom. The La(1)-Cd(2) bond length is 2.31 Å. All La(1)-Cd(1) bond lengths are 3.00 Å. The La(1)-Si(1) bond length is 2.31 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to three equivalent La(1) and one Cd(2) atom to form distorted corner-sharing CdLa3Cd trigonal pyramids. The Cd(1)-Cd(2) bond length is 2.31 Å. In the second Cd site, Cd(2) is bonded in a distorted single-bond geometry to one La(1) and one Cd(1) atom. Si(1) is bonded in a distorted single-bond geometry to one La(1) atom.