#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008380.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_1008380
_chemical_name_systematic          'Dibarium calcium copper dichromium fluoride'
_chemical_formula_structural       'Ba2 Ca Cu Cr2 F14'
_chemical_formula_sum              'Ba2 Ca Cr2 Cu F14'
_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                     13.724(9)
_cell_length_b                     5.314(1)
_cell_length_c                     14.702(8)
_cell_angle_alpha                  90
_cell_angle_beta                   91.47
_cell_angle_gamma                  90
_cell_volume                       1071.9
_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
  Cr3+   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 0.192(1) -0.064(4) 0.118(1) 1.  0 d
  Cr1   Cr3+   8 f 0.372(3) 0.480(5) 0.125(2) 1.  0 d
  Ca1   Ca2+   4 e 0. 0.436(5) 0.25 1.  0 d
  Cu1   Cu2+   4 b 0. 0.5 0. 1.  0 d
  F1    F1-    8 f 0.158(2) 0.198(3) 0.272(2) 1.  0 d
  F2    F1-    8 f 0.413(2) 0.292(3) 0.021(2) 1.  0 d
  F3    F1-    8 f 0.378(2) 0.200(3) 0.209(2) 1.  0 d
  F4    F1-    8 f 0.369(2) 0.227(2) 0.547(2) 1.  0 d
  F5    F1-    8 f 0.504(1) 0.417(2) 0.652(2) 1.  0 d
  F6    F1-    8 f 0.243(2) 0.418(3) 0.091(1) 1.  0 d
  F7    F1-    8 f 0.444(1) 0.049(3) 0.384(1) 1.  0 d
_refine_ls_R_factor_all            0.055
_cod_database_code 1008380