data_2002171
_chemical_name_systematic          'Tribarium dicopper tetraoxide dichloride'
_chemical_formula_structural       'Ba3 Cu2 O4 Cl2'
_chemical_formula_sum              'Ba3 Cl2 Cu2 O4'
_publ_section_title                'Zur Kenntnis von Ba3 Cu2 O4 Cl2'
loop_
_publ_author_name
  'Kipka, R'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    422
_journal_year                      1976
_journal_page_first                231
_journal_page_last                 236
_cell_length_a                     6.553
_cell_length_b                     6.
_cell_length_c                     10.563
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       415.3
_cell_formula_units_Z              2
_exptl_crystal_density_meas        5.35
_symmetry_space_group_name_H-M     'P m m a'
_symmetry_Int_Tables_number        51
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '1/2-x,y,z'
  '1/2+x,y,-z'
  '-x,-y,-z'
  'x,-y,z'
  '1/2+x,-y,-z'
  '1/2-x,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.000
  Cl1-  -1.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   2 f 0.25 0.5 0.445 1.  0 d
  Ba2   Ba2+   2 e 0.25 0. 0.211 1.  0 d
  Ba3   Ba2+   2 f 0.75 0.5 0.204 1.  0 d
  Cu1   Cu2+   2 c 0. 0. 0.5 1.  0 d
  Cu2   Cu2+   2 e 0.75 0. 0.33 1.  0 d
  Cl1   Cl1-   2 e 0.75 0. 0.087 1.  0 d
  Cl2   Cl1-   2 f 0.25 0.5 0.115 1.  0 d
  O1    O2-    8 l 0.969 0.22 0.362 1.  0 d
_refine_ls_R_factor_all            0.086