The material described by Ba3Cu2O4Cl2 crystallizes in the orthorhombic Pmma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1), two equivalent Cl(2), and three equivalent Cl(1) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to four equivalent O(1), two equivalent Cl(1), and three equivalent Cl(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to four equivalent O(1) and one Cl(1) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Cu(1), and one Cu(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ba(3), three equivalent Ba(2), and one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), and three equivalent Ba(3) atoms. is represented by the CIF file [CIF]
data_Ba3Cu2(ClO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.053
_cell_length_b   6.654
_cell_length_c   10.734
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   432.318
_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
  Ba  Ba0  1  0.500  0.250  0.553  1.0
  Ba  Ba1  1  0.000  0.250  0.789  1.0
  Ba  Ba2  1  0.000  0.750  0.211  1.0
  Ba  Ba3  1  0.500  0.750  0.447  1.0
  Ba  Ba4  1  0.500  0.750  0.797  1.0
  Ba  Ba5  1  0.500  0.250  0.203  1.0
  Cu  Cu6  1  0.000  0.750  0.668  1.0
  Cu  Cu7  1  0.000  0.000  0.500  1.0
  Cu  Cu8  1  0.000  0.250  0.332  1.0
  Cu  Cu9  1  0.000  0.500  0.500  1.0
  Cl  Cl10  1  0.000  0.250  0.086  1.0
  Cl  Cl11  1  0.500  0.750  0.116  1.0
  Cl  Cl12  1  0.500  0.250  0.884  1.0
  Cl  Cl13  1  0.000  0.750  0.914  1.0
  O  O14  1  0.778  0.970  0.639  1.0
  O  O15  1  0.778  0.530  0.639  1.0
  O  O16  1  0.222  0.470  0.361  1.0
  O  O17  1  0.778  0.470  0.361  1.0
  O  O18  1  0.222  0.970  0.639  1.0
  O  O19  1  0.778  0.030  0.361  1.0
  O  O20  1  0.222  0.530  0.639  1.0
  O  O21  1  0.222  0.030  0.361  1.0
[/CIF]
.
The material described by Ba3Cu2O4Cl2 crystallizes in the orthorhombic Pmma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1), two equivalent Cl(2), and three equivalent Cl(1) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to four equivalent O(1), two equivalent Cl(1), and three equivalent Cl(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to four equivalent O(1) and one Cl(1) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Cu(1), and one Cu(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ba(3), three equivalent Ba(2), and one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), and three equivalent Ba(3) atoms. is represented by the CIF file [CIF]
data_Ba3Cu2(ClO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.053
_cell_length_b   6.654
_cell_length_c   10.734
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   432.318
_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
  Ba  Ba0  1  0.500  0.250  0.553  1.0
  Ba  Ba1  1  0.000  0.250  0.789  1.0
  Ba  Ba2  1  0.000  0.750  0.211  1.0
  Ba  Ba3  1  0.500  0.750  0.447  1.0
  Ba  Ba4  1  0.500  0.750  0.797  1.0
  Ba  Ba5  1  0.500  0.250  0.203  1.0
  Cu  Cu6  1  0.000  0.750  0.668  1.0
  Cu  Cu7  1  0.000  0.000  0.500  1.0
  Cu  Cu8  1  0.000  0.250  0.332  1.0
  Cu  Cu9  1  0.000  0.500  0.500  1.0
  Cl  Cl10  1  0.000  0.250  0.086  1.0
  Cl  Cl11  1  0.500  0.750  0.116  1.0
  Cl  Cl12  1  0.500  0.250  0.884  1.0
  Cl  Cl13  1  0.000  0.750  0.914  1.0
  O  O14  1  0.778  0.970  0.639  1.0
  O  O15  1  0.778  0.530  0.639  1.0
  O  O16  1  0.222  0.470  0.361  1.0
  O  O17  1  0.778  0.470  0.361  1.0
  O  O18  1  0.222  0.970  0.639  1.0
  O  O19  1  0.778  0.030  0.361  1.0
  O  O20  1  0.222  0.530  0.639  1.0
  O  O21  1  0.222  0.030  0.361  1.0
[/CIF]
.