data_1008489
_chemical_name_systematic
;
Trilead tristrontium copper(I) dicopper octaoxide chloride
;
_chemical_formula_structural       'Pb3 Sr3 Cu Cu2 O8 Cl'
_chemical_formula_sum              'Cl Cu3 O8 Pb3 Sr3'
_publ_section_title
;
Pb~3~Sr~3~Cu~3~O~8+$~-deltaCl: a new layered copper oxychloride
;
loop_
_publ_author_name
  'Cava, R J'
  'Bordet, P'
  'Capponi, J J'
  'Chaillout, C'
  'Chenavas, J'
  'Fournier, T'
  'Hewat, E A jr'
  'Hodeau, J L'
  'Levy, J P'
  'Marezio, M'
  'Batlogg, B'
  'Rupp, L W jr'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    167
_journal_year                      1990
_journal_page_first                67
_journal_page_last                 74
_cell_length_a                     5.444(10)
_cell_length_b                     5.495(10)
_cell_length_c                     19.49(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       583.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C m m m'
_symmetry_Int_Tables_number        65
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '-x,y,z'
  'x,-y,z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  Sr2+   2.000
  Cu1+   1.000
  Cu2+   2.000
  O2-   -2.000
  Cl1-  -1.000
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
  Pb1   Pb2+   4 k 0. 0. 0.40972(5) 1.  0 d
  Sr1   Sr2+   4 l 0.5 0. 0.27579(14) 1.  0 d
  Pb2   Pb2+   4 l 0.5 0. 0.09985(7) 0.5  0 d
  Sr2   Sr2+   4 l 0.5 0. 0.09985(7) 0.5  0 d
  Cu1   Cu1+   2 c 0.5 0. 0.5 1.  0 d
  Cu2   Cu2+   4 k 0. 0. 0.18304(15) 1.  0 d
  O1    O2-    4 k 0. 0. 0.30277(88) 1.  0 d
  O2    O2-   16 r 0.4288(34) 0.0743(30) 0.4126(15) 0.25  0 d
  O3    O2-    8 m 0.25 0.25 0.17446(48) 1.  0 d
  Cl1   Cl1-   2 a 0. 0. 0. 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Pb1   0.0206(4) 0. 0. 0.0180(3) 0. 0.0141(5)
  Sr1   0.0179(9) 0. 0. 0.0159(8) 0. 0.0230(13)
  Pb2   0.0119(5) 0. 0. 0.0116(4) 0. 0.0273(8)
  Sr2   0.0119(5) 0. 0. 0.0116(4) 0. 0.0273(8)
  Cu1   0.0191(19) 0. 0. 0.0183(16) 0. 0.0067(22)
  Cu2   0.0149(14) 0. 0. 0.0131(11) 0. 0.0167(17)
  Cl1   0.0250(46) 0. 0. 0.0306(43) 0. 0.0777(93)
_refine_ls_R_factor_all            0.055