#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100395.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_4100395
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'Cl2 Cu3 H6 O6 Zn'
_chemical_formula_weight         428.94
_chemical_name_common            'herbertsmithite, syn'
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   6.8342(3)
_cell_length_b                   6.8342(3)
_cell_length_c                   14.0320(12)
_cell_measurement_temperature    130(2)
_cell_volume                     567.58(6)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    3.765
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'H6 Cl2 Cu3 O6 Zn'
_cod_database_code               4100395
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.0000 0.0068(5) Uani 1 12 d S . .
Cu1 Cu 0.3333 0.1667 0.1667 0.0064(4) Uani 1 4 d S . .
O1 O 0.1265(4) 0.2529(8) 0.1050(3) 0.0122(10) Uani 1 2 d SD . .
H1 H 0.192(3) 0.384(6) 0.084(6) 0.04(3) Uiso 1 2 d SD . .
Cl1 Cl 0.0000 0.0000 0.30521(17) 0.0087(6) Uani 1 6 d S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.101(5) 19 ?
Zn1 O1 2.101(5) . ?
Zn1 O1 2.101(5) 21 ?
Zn1 O1 2.101(5) 3 ?
Zn1 O1 2.101(5) 2 ?
Zn1 O1 2.101(5) 20 ?
Zn1 Cu1 3.05967(16) . ?
Zn1 Cu1 3.05967(16) 2 ?
Zn1 Cu1 3.05967(16) 3 ?
Zn1 Cu1 3.05968(16) 13_444 ?
Zn1 Cu1 3.05968(16) 15_554 ?
Zn1 Cu1 3.05971(16) 14_544 ?
Cu1 O1 1.982(2) 25 ?
Cu1 O1 1.982(2) . ?
Cu1 O1 1.982(2) 3 ?
Cu1 O1 1.982(2) 27 ?
Cu1 Cl1 2.7697(17) 25 ?
Cu1 Cl1 2.7698(17) . ?
Cu1 Zn1 3.05968(16) 7 ?
O1 Cu1 1.982(2) 2 ?
Cl1 Cu1 2.7698(17) 3 ?
Cl1 Cu1 2.7698(17) 2 ?
