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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008381.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008381
_chemical_name_systematic
;
Dibarium calcium copper diiron(III) fluoride
;
_chemical_formula_structural       'Ba2 Ca Cu Fe2 F14'
_chemical_formula_sum              'Ba2 Ca Cu F14 Fe2'
_publ_section_title
;
New heteronuclear trimers in fluorides with Usovite-type structure
;
loop_
_publ_author_name
  'Qiang, X'
  'Darriet, J'
  'Tressaud, A'
  'Soubeyroux, J L'
  'Hagenmuller, P'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    23
_journal_year                      1988
_journal_page_first                637
_journal_page_last                 645
_cell_length_a                     13.748(1)
_cell_length_b                     5.366(1)
_cell_length_c                     14.811(1)
_cell_angle_alpha                  90
_cell_angle_beta                   91.47
_cell_angle_gamma                  90
_cell_volume                       1092.3
_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
  Fe3+   3.000
  Ca2+   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 0.187(2) -0.067(4) 0.118(1) 1.  0 d
  Fe1   Fe3+   8 f 0.382(2) 0.478(4) 0.127(2) 1.  0 d
  Ca1   Ca2+   4 e 0. 0.428(4) 0.25 1.  0 d
  Cu1   Cu2+   4 b 0. 0.5 0. 1.  0 d
  F1    F1-    8 f 0.163(2) 0.205(3) 0.277(1) 1.  0 d
  F2    F1-    8 f 0.414(2) 0.298(3) 0.016(1) 1.  0 d
  F3    F1-    8 f 0.375(2) 0.210(3) 0.207(1) 1.  0 d
  F4    F1-    8 f 0.366(2) 0.230(3) 0.545(1) 1.  0 d
  F5    F1-    8 f 0.511(2) 0.426(3) 0.655(1) 1.  0 d
  F6    F1-    8 f 0.248(2) 0.421(3) 0.090(1) 1.  0 d
  F7    F1-    8 f 0.449(2) 0.068(3) 0.384(1) 1.  0 d
_refine_ls_R_factor_all            0.046
_cod_database_code 1008381
_journal_paper_doi 10.1016/0025-5408(88)90027-X