data_BaCu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Cl
_chemical_formula_sum   'Ba1 Cu2 Cl1'
_cell_volume   100.47
_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
  Ba  Ba0  1  0.69  0.69  0.69  1.0
  Cu  Cu2  1  0.53  0.53  0.53  1.0
  Cu  Cu3  1  0.84  0.84  0.84  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaCu2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCu2Cl
_chemical_formula_sum   'Ba3 Cu6 Cl3'
_cell_volume   301.41
_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
  Ba  Ba0  3  0.0  0.0  0.31  1.0
  Cu  Cu1  3  0.0  0.0  0.16  1.0
  Cu  Cu2  3  0.0  0.0  0.47  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ba Cu Cu Cl
BaCu2Cl crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Cu(1), one Cu(2), and three equivalent Cl(1) atoms to form distorted BaCu2Cl3 trigonal bipyramids that share corners with six equivalent Ba(1)Cu2Cl3 trigonal bipyramids and  a cornercorner with one Cl(1)Ba3Cu trigonal pyramid. The Ba(1)-Cu(1) bond length is 1.98 Å. The Ba(1)-Cu(2) bond length is 1.98 Å. All Ba(1)-Cl(1) bond lengths are 3.03 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Ba(1) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to one Ba(1) and one Cl(1) atom. The Cu(2)-Cl(1) bond length is 1.98 Å. Cl(1) is bonded to three equivalent Ba(1) and one Cu(2) atom to form distorted ClBa3Cu trigonal pyramids that share  a cornercorner with one Ba(1)Cu2Cl3 trigonal bipyramid and corners with six equivalent Cl(1)Ba3Cu trigonal pyramids.