data_66645-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                66645
_audit_creation_date               1994/01/19
_audit_update_record               2007/08/01
_chemical_name_systematic          'Copper Chloride'
_chemical_formula_structural       'Cu Cl2'
_chemical_formula_sum              'Cl2 Cu1'
_chemical_name_mineral             Tolbachite
_publ_section_title
;
Tolbachite, Cu Cl2, the first example of Cu2+ octahedrally 
coordinated by Cl-
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1993 78 187 189 AMMIAY
_publ_author_name                  'Burns, P.C.;Hawthorne, F.C.'
_cell_length_a                     6.9038(9)
_cell_length_b                     3.2995(4)
_cell_length_c                     6.824(1)
_cell_angle_alpha                  90.
_cell_angle_beta                   122.197(8)
_cell_angle_gamma                  90.
_cell_volume                       131.54
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_refine_ls_R_factor_all            0.048
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-x, y, -z'
  2	'-x, -y, -z'
  3	'x, -y, z'
  4	'x, y, z'
  5	'-x+1/2, y+1/2, -z'
  6	'-x+1/2, -y+1/2, -z'
  7	'x+1/2, -y+1/2, z'
  8	'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cl1-	-1
Cu2+	2
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_B_iso_or_equiv
Cu1 Cu2+ 2 a 0 0 0 1. 0 0.5 
Cl1 Cl1- 4 i 0.5048(8) 0 0.2294(9) 1. 0 1. 

#End of data_66645-ICSD


