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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011125.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_1011125
_chemical_name_systematic          'Copper(I) heptathiotetraferrate(III)'
_chemical_name_mineral             'Valleriite'
_chemical_compound_source          'from Aurora mine, Kaveltorp, Sweden'
_chemical_formula_structural       'Cu2 (Fe4 S7)'
_chemical_formula_sum              'Cu2 Fe4 S7'
_publ_section_title                'Zur Kristallstruktur des Valleriits'
_publ_author_name                  'Hiller, J E'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    101
_journal_year                      1939
_journal_page_first                425
_journal_page_last                 434
_cell_length_a                     6.13
_cell_length_b                     9.81
_cell_length_c                     11.4
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       685.5
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.09
_symmetry_space_group_name_H-M     'P m m a'
_symmetry_Int_Tables_number        51
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '1/2-x,y,z'
  '1/2+x,y,-z'
  '-x,-y,-z'
  'x,-y,z'
  '1/2+x,-y,-z'
  '1/2-x,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  S2-   -2.000
  Fe3+   3.000
  Cu1+   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
  S1    S2-    4 k 0.25 0.25 0.1 1.  0 d
  S2    S2-    2 f 0.25 0.5 -0.1 1.  0 d
  S3    S2-    2 e 0.25 0. -0.1 1.  0 d
  S4    S2-    4 k 0.25 0.1667 -0.4167 1.  0 d
  S5    S2-    2 f 0.25 0.5 0.4167 1.  0 d
  Fe1   Fe3+   8 l 0.0625 0.375 0.2222 1.  0 d
  Cu1   Cu1+   4 i 0.0278 0. 0.25 1.  0 d