#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008188.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_1008188
_chemical_name_systematic          'Erbium copper(I) sulfide (.9/1.3/2)'
_chemical_formula_structural       'Er0.8889 Cu1.3333 S2'
_chemical_formula_sum            'Cu1.3333 Er0.8889 S2'
_[local]_cod_chemical_formula_sum_orig 'Cu1.3333 Er.8889 S2'
_publ_section_title
;
Etude cristallographique de nouveaux sulfures de terres rares et de
cuivre (I)
;
loop_
_publ_author_name
  'Ballestracci, R'
  'Bertaut, E F'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM                BUFCAE
_journal_volume                    88
_journal_year                      1965
_journal_page_first                575
_journal_page_last                 579
_cell_length_a                     3.898
_cell_length_b                     3.898
_cell_length_c                     6.218
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       81.8
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -3'
_symmetry_Int_Tables_number        147
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Er3+   3.000
  Cu1+   1.000
  S2-   -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
  Er1   Er3+   1 a 0. 0. 0. 0.8889  0 d
  Cu1   Cu1+   2 d 0.3333 0.6667 0.747 0.6667  0 d
  S1    S2-    2 d 0.3333 0.6667 0.378 1.  0 d
_refine_ls_R_factor_all            0.065