#------------------------------------------------------------------------------ #$Date: 2018-02-03 16:36:09 +0200 (Sat, 03 Feb 2018) $ #$Revision: 206105 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/88/1548859.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_1548859 loop_ _publ_author_name 'Crichton, Wilson A.' 'M\"uller, Harald' _publ_section_title ; Centennialite, CaCu3(OH)6Cl2.nH2O, n ≈ 0.7, a new kapellasite-like species, and a reassessment of calumetite ; _journal_issue 5 _journal_name_full 'Mineralogical Magazine' _journal_page_first 1105 _journal_paper_doi 10.1180/minmag.2016.080.157 _journal_volume 81 _journal_year 2017 _chemical_formula_sum 'Ca Cl2 Cu3 H7.58 O6.79' _chemical_formula_weight 414.54 _chemical_name_mineral centennialite _space_group_IT_number 164 _space_group_name_H-M_alt 'P -3 m 1' _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 6.6615(1) _cell_length_b 6.6615(1) _cell_length_c 5.8023(2) _cell_volume 222.985(9) _exptl_crystal_density_diffrn 3.100 _cod_data_source_file Centennialite.cif _cod_data_source_block VESTA_phase_1 _cod_original_formula_sum 'Ca Cu3 O6.7 H7.4 Cl2 ' _cod_database_code 1548859 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-y, x-y, z' 'y, -x+y, -z' '-x+y, -x, z' 'x-y, x, -z' 'y, x, -z' '-y, -x, z' 'x-y, -y, -z' '-x+y, y, z' '-x, -x+y, -z' 'x, x-y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Cu1 1.0 0.500000 0.000000 0.000000 Uiso 0.019400 Cu Ca1 1.0 0.000000 0.000000 0.000000 Uiso 0.037000 Ca O1 1.0 0.1903(7) 0.809700 -0.1434(9) Uiso 0.025500 O Cl1 1.0 0.3333(7) 0.666667 0.3791(9) Uiso 0.025800 Cl H1 1.0 0.1909(15) 0.8091(8) -0.3012(7) Uiso 0.038000 H Ow 1.0 0.0000(15) 0.0000(8) 0.5000(7) Uiso 0.066000 O