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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008760.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_1008760
loop_
_publ_author_name
'Peterson, S W'
'Levy, H A'
_publ_section_title
;
Proton positions in Cu Cl2 (H2 O)2 by neutron diffraction
;
_journal_coden_ASTM              JCPSA6
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              220
_journal_page_last               221
_journal_paper_doi               10.1063/1.1743258
_journal_volume                  26
_journal_year                    1957
_chemical_formula_structural     'Cu Cl2 (H2 O)2'
_chemical_formula_sum            'Cl2 Cu H4 O2'
_chemical_name_mineral           Eriochalcite
_chemical_name_systematic        'Copper chloride dihydrate'
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      53
_symmetry_space_group_name_Hall  '-P 2ab 2ab'
_symmetry_space_group_name_H-M   'P b m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.395
_cell_length_b                   8.056
_cell_length_c                   3.728
_cell_volume                     222.1
_refine_ls_R_factor_all          0.032
_cod_original_formula_sum        'H4 Cl2 Cu O2'
_cod_database_code               1008760
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
-x,-y,-z
x,-y,z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
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
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0. 0.239 0. 1. 0 d
Cl1 Cl1- 4 h 0.2402 0. 0.3804 1. 0 d
H1 H1+ 8 i 0.0822 0.3065 0.1295 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
O2- -2.000
Cl1- -1.000
H1+ 1.000