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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/54/1535479.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_1535479
loop_
_publ_author_name
'Brasseur, H.'
'Toussaint, J.'
_publ_section_title
;
 Structure cristalline de L'atacamite
;
_journal_name_full
'Bulletin de la Societe Royal des Sciences de Liege'
_journal_page_first              555
_journal_page_last               566
_journal_volume                  11
_journal_year                    1942
_chemical_formula_sum            'Cl2 Cu4 H6 O6'
_chemical_name_systematic        'Cu Cl2 (Cu (O H)2)3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.01
_cell_length_b                   9.13
_cell_length_c                   6.84
_cell_volume                     375.320
_citation_journal_id_ASTM        BSRSA6
_cod_data_source_file            Brasseur_BSRSA6_1942_512.cif
_cod_data_source_block           H6Cl2Cu4O6
_cod_original_cell_volume        375.3197
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'H6 Cl2 Cu4 O6'
_cod_database_code               1535479
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
x-1/2,-y-1/2,z
-x-1/2,y-1/2,z-1/2
x,y,-z-1/2
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 0.435 0.25 0 1 0.0
Cl1 Cl-1 0.333 0.044 0.75 1 0.0
Cu2 Cu+2 0.185 0.25 0.25 1 0.0
O1 O-2 0.25 0 0.25 1 0.0
Cu1 Cu+2 0 0 0 1 0.0
