#------------------------------------------------------------------------------
#$Date: 2017-09-11 15:25:09 +0200 (lun 11 de sep de 2017) $
#$Revision: 200452 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010979.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_1010979
loop_
_publ_author_name
'MacGillavry, C H'
'Bijvoet, J M'
_publ_section_title
;
Die Kristallstruktur der Cadmium- und QuecksilberDiammin-Dihalogenide
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              231
_journal_page_last               245
_journal_volume                  94
_journal_year                    1936
_chemical_formula_structural     'Cu Cl2 (H2 O)2'
_chemical_formula_sum            'Cl2 Cu H4 O2'
_chemical_name_mineral           Eriochalcite
_chemical_name_systematic        'Copper dichloride 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                   7.4
_cell_length_b                   8.06
_cell_length_c                   3.74
_cell_volume                     223.1
_cod_original_formula_sum        'H4 Cl2 Cu O2'
_cod_database_code               1010979
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11
;
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
Cl1 Cl1- 4 h 0.239(3) 0. 0.378(6) 1. 0 d
O1 O2- 4 e 0. 0.25 0. 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Cl1- -1.000
O2- -2.000
