The material described by BaCuPO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and three equivalent Cl(1) atoms. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one Cl(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. Cl(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ba(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_BaCuPClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.385
_cell_length_b   7.995
_cell_length_c   8.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   520.162
_cell_formula_units_Z   4
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  0.374  0.018  0.298  1.0
  Ba  Ba1  1  0.126  0.982  0.798  1.0
  Ba  Ba2  1  0.874  0.482  0.702  1.0
  Ba  Ba3  1  0.626  0.518  0.202  1.0
  Cu  Cu4  1  0.865  0.015  0.182  1.0
  Cu  Cu5  1  0.365  0.485  0.818  1.0
  Cu  Cu6  1  0.135  0.515  0.318  1.0
  Cu  Cu7  1  0.635  0.985  0.682  1.0
  P  P8  1  0.373  0.684  0.581  1.0
  P  P9  1  0.873  0.816  0.419  1.0
  P  P10  1  0.127  0.316  0.081  1.0
  P  P11  1  0.627  0.184  0.919  1.0
  Cl  Cl12  1  0.330  0.738  0.042  1.0
  Cl  Cl13  1  0.170  0.262  0.542  1.0
  Cl  Cl14  1  0.670  0.238  0.458  1.0
  Cl  Cl15  1  0.830  0.762  0.958  1.0
  O  O16  1  0.163  0.360  0.913  1.0
  O  O17  1  0.975  0.423  0.155  1.0
  O  O18  1  0.707  0.850  0.313  1.0
  O  O19  1  0.922  0.626  0.415  1.0
  O  O20  1  0.293  0.350  0.187  1.0
  O  O21  1  0.578  0.374  0.915  1.0
  O  O22  1  0.337  0.640  0.413  1.0
  O  O23  1  0.525  0.577  0.655  1.0
  O  O24  1  0.793  0.150  0.813  1.0
  O  O25  1  0.025  0.923  0.345  1.0
  O  O26  1  0.422  0.874  0.585  1.0
  O  O27  1  0.837  0.860  0.587  1.0
  O  O28  1  0.475  0.077  0.845  1.0
  O  O29  1  0.663  0.140  0.087  1.0
  O  O30  1  0.078  0.126  0.085  1.0
  O  O31  1  0.207  0.650  0.687  1.0
[/CIF]
.
The material described by BaCuPO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and three equivalent Cl(1) atoms. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one Cl(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. Cl(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ba(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_BaCuPClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.385
_cell_length_b   7.995
_cell_length_c   8.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   520.162
_cell_formula_units_Z   4
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  0.374  0.018  0.298  1.0
  Ba  Ba1  1  0.126  0.982  0.798  1.0
  Ba  Ba2  1  0.874  0.482  0.702  1.0
  Ba  Ba3  1  0.626  0.518  0.202  1.0
  Cu  Cu4  1  0.865  0.015  0.182  1.0
  Cu  Cu5  1  0.365  0.485  0.818  1.0
  Cu  Cu6  1  0.135  0.515  0.318  1.0
  Cu  Cu7  1  0.635  0.985  0.682  1.0
  P  P8  1  0.373  0.684  0.581  1.0
  P  P9  1  0.873  0.816  0.419  1.0
  P  P10  1  0.127  0.316  0.081  1.0
  P  P11  1  0.627  0.184  0.919  1.0
  Cl  Cl12  1  0.330  0.738  0.042  1.0
  Cl  Cl13  1  0.170  0.262  0.542  1.0
  Cl  Cl14  1  0.670  0.238  0.458  1.0
  Cl  Cl15  1  0.830  0.762  0.958  1.0
  O  O16  1  0.163  0.360  0.913  1.0
  O  O17  1  0.975  0.423  0.155  1.0
  O  O18  1  0.707  0.850  0.313  1.0
  O  O19  1  0.922  0.626  0.415  1.0
  O  O20  1  0.293  0.350  0.187  1.0
  O  O21  1  0.578  0.374  0.915  1.0
  O  O22  1  0.337  0.640  0.413  1.0
  O  O23  1  0.525  0.577  0.655  1.0
  O  O24  1  0.793  0.150  0.813  1.0
  O  O25  1  0.025  0.923  0.345  1.0
  O  O26  1  0.422  0.874  0.585  1.0
  O  O27  1  0.837  0.860  0.587  1.0
  O  O28  1  0.475  0.077  0.845  1.0
  O  O29  1  0.663  0.140  0.087  1.0
  O  O30  1  0.078  0.126  0.085  1.0
  O  O31  1  0.207  0.650  0.687  1.0
[/CIF]
.