data_1000411
_chemical_name_systematic          'Dibarium pentacopper fluoride - $-alpha'
_chemical_formula_structural       'Ba2 Cu5 F14'
_chemical_formula_sum              'Ba2 Cu5 F14'
_publ_section_title
;
Fluorures complexes de cuivre II. V. Structure cristalline de $-alpha-
Ba2 Cu5 F14
;
loop_
_publ_author_name
  'de=Kozak, A'
  'Samouel, M'
  'Renaudin, J'
  'Ferey, G'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    23
_journal_year                      1986
_journal_page_first                352
_journal_page_last                 361
_cell_length_a                     18.170(2)
_cell_length_b                     6.652(1)
_cell_length_c                     10.328(1)
_cell_angle_alpha                  90
_cell_angle_beta                   117.10(1)
_cell_angle_gamma                  90
_cell_volume                       1111.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.000
  F1-   -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
  Ba1   Ba2+   8 f 0.1641(1) 0.6148(1) 0.1300(1) 1.  0 d
  Cu1   Cu2+   8 f 0.1749(1) 0.1180(2) 0.9914(2) 1.  0 d
  Cu2   Cu2+   8 f 0.0359(1) 0.1418(2) 0.1407(2) 1.  0 d
  Cu3   Cu2+   4 e 0. 0.6456(3) 0.25 1.  0 d
  F1    F1-    8 f 0.9675(5) 0.4289(10) 0.3567(8) 1.  0 d
  F2    F1-    8 f 0.8912(4) 0.3478(10) 0.6030(8) 1.  0 d
  F3    F1-    8 f 0.7762(5) 0.1435(9) 0.6356(8) 1.  0 d
  F4    F1-    8 f 0.9252(5) 0.1306(9) 0.1165(8) 1.  0 d
  F5    F1-    8 f 0.7505(4) 0.0822(9) 0.8970(8) 1.  0 d
  F6    F1-    8 f 0.9654(5) 0.1480(9) 0.8727(9) 1.  0 d
  F7    F1-    8 f 0.8590(5) 0.1564(11) 0.3570(8) 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
  Ba1   0.0159(5) 0.0003(2) 0.0104(4) 0.0043(5) -0.0009(2) 0.0164(5)
  Cu1   0.0135(8) 0.0015(4) 0.0117(6) 0.0046(7) 0.0008(4) 0.0140(8)
  Cu2   0.0139(8) 0.0003(4) 0.0112(6) 0.0023(7) 0.0007(4) 0.0158(8)
  Cu3   0.0108(10) 0. 0.0093(8) 0.0040(9) 0. 0.0133(10)
  F1    0.0288(39) 0.0015(28) 0.0198(34) 0.0086(30) 0.0001(28) 0.0255(40)
  F2    0.0132(32) -0.0064(23) 0.0079(29) 0.0041(27) -0.0038(26) 0.0238(37)
  F3    0.0229(38) -0.0022(24) 0.0105(31) 0.0049(30) -0.0018(23) 0.0176(36)
  F4    0.0116(34) 0.0025(23) 0.0095(29) 0.0155(36) 0.0010(24) 0.0160(37)
  F5    0.0159(33) 0.0009(25) 0.0108(29) 0.0055(30) 0.0008(25) 0.0222(37)
  F6    0.0320(44) 0.0001(25) 0.0266(37) 0.0010(28) 0.0003(26) 0.0305(41)
  F7    0.0145(33) 0.0026(27) 0.0196(31) 0.0269(39) 0.0019(30) 0.0230(38)
_refine_ls_R_factor_all            0.058