data_CuSi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2Cl
_chemical_formula_sum   'Cu1 Si2 Cl1'
_cell_volume   63.48
_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
  Cu  Cu1  1  0.75  0.75  0.75  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.58  0.58  0.58  1.0
  Cl  Cl0  1  0.17  0.17  0.17  1.0

data_CuSi2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuSi2Cl
_chemical_formula_sum   'Cu3 Si6 Cl3'
_cell_volume   190.45
_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
  Si  Si0  3  0.0  0.0  0.0  1.0
  Cu  Cu1  3  0.0  0.0  0.25  1.0
  Si  Si2  3  0.0  0.0  0.42  1.0
  Cl  Cl3  3  0.0  0.0  0.83  1.0

Cu Si Si Cl
Cu Si Si Cl 0 2 o o o 1 3 o o o 
CuSi2Cl crystallizes in the trigonal R3m space group. Cu(1) is bonded to one Si(2) and three equivalent Cl(1) atoms to form distorted CuSiCl3 tetrahedra that share corners with three equivalent Si(2)CuCl3 tetrahedra, corners with six equivalent Cu(1)SiCl3 tetrahedra, and edges with three equivalent Si(2)CuCl3 tetrahedra. The Cu(1)-Si(2) bond length is 1.82 Å. All Cu(1)-Cl(1) bond lengths are 2.74 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one Cl(1) atom. The Si(1)-Cl(1) bond length is 1.82 Å. In the second Si site, Si(2) is bonded to one Cu(1) and three equivalent Cl(1) atoms to form distorted SiCuCl3 tetrahedra that share corners with three equivalent Cu(1)SiCl3 tetrahedra, corners with six equivalent Si(2)CuCl3 tetrahedra, and edges with three equivalent Cu(1)SiCl3 tetrahedra. All Si(2)-Cl(1) bond lengths are 2.74 Å. Cl(1) is bonded in a distorted single-bond geometry to three equivalent Cu(1), one Si(1), and three equivalent Si(2) atoms.