#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/75/1537599.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_1537599
loop_
_publ_author_name
'le Bihan, M.T.'
_publ_section_title
;
 Contribution a l'etude des silicates de cuivre. Differenciation de la
 shattuckite et de la plancheite. Structure atomique de la shattuckite
;
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie 
(72,1949-100,1977)
;
_journal_page_first              3
_journal_page_last               7
_journal_volume                  90
_journal_year                    1967
_chemical_formula_sum            'Cu5 H2 O14 Si4'
_chemical_name_systematic        'Cu5 (O H)2 (Si O3)4'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.88
_cell_length_b                   19.82
_cell_length_c                   5.39
_cell_volume                     1055.478
_citation_journal_id_ASTM        BUFCAE
_cod_data_source_file            leBihan_BUFCAE_1967_388.cif
_cod_data_source_block           H2Cu5O14Si4
_cod_original_sg_symbol_Hall     '-P 2ac 2ab (z,y,-x)'
_cod_original_formula_sum        'H2 Cu5 O14 Si4'
_cod_database_code               1537599
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z+1/2
-x,-y+1/2,z+1/2
-x+1/2,y+1/2,-z
-x,-y,-z
-x-1/2,y,z-1/2
x,y-1/2,-z-1/2
x-1/2,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.473 0.4485 0.05 1 0.0
Cu2 Cu+2 0.163 0.529 0.565 1 0.0
O4 O-2 0.504 0.332 0.75 1 0.0
O5 O-2 0.698 0.29 0.5 1 0.0
Si1 Si+4 0.462 0.3685 0 1 0.0
Cu1 Cu+2 0.245 0.2805 0.78 1 0.0
O3 O-2 0.502 0.33 0.25 1 0.0
O6 O-2 0.645 0.422 0.53 1 0.0
O7 O-2 0.684 0.548 0.32 1 0.0
Si2 Si+4 0.585 0.3485 0.5 1 0.0
O1 O-2 0.302 0.351 0 1 0.0
Cu3 Cu+2 0.5 0.5 0.5 1 0.0
