#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/80/1518090.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_1518090 loop_ _publ_author_name 'Efremov, V. A.' 'Melnikov, P. P.' 'Komissarova, L. N.' _publ_section_title ; Sur de nouveaux composes de type glaserite ; _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 666 _journal_page_last 675 _journal_volume 22 _journal_year 1985 _chemical_formula_sum 'Cs Ho K2 O8 P2' _chemical_formula_weight 565.98 _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 90.00(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.803(6) _cell_length_b 5.660(4) _cell_length_c 8.096(9) _cell_volume 449.2(7) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 14.096 _exptl_crystal_density_diffrn 4.185 _exptl_crystal_F_000 508 _refine_ls_number_reflns 1555 _refine_ls_R_factor_gt 0.028 _cod_data_source_file RCM-1985-22-666-675-3.cif _cod_data_source_block K2CsHo _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 1518090 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 1/2+x,1/2+y,z 6 1/2-x,1/2+y,-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ho1 Ho Uiso 0.00000 0.00000 0.00000 1.000 0.0127 P1 P Uiso 0.16650 0.50000 0.22490 1.000 0.0127 O1 O Uiso 0.16650 0.50000 0.41420 1.000 0.0127 O2 O Uiso 0.31490 0.50000 0.16290 1.000 0.0127 O3 O Uiso 0.09300 0.27660 0.16090 1.000 0.0127 Cs1 Cs Uiso 0.00000 0.00000 0.50000 1.000 0.0127 K1 K Uiso 0.33333 0.00000 0.25820 1.000 0.0127 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cs Cs -0.3680 2.1192 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ho Ho -0.2175 4.6783 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Ho1 O3 90.89 . 2_555 yes O3 Ho1 O3 180.00 . 3_555 yes O3 Ho1 O3 89.11 . 4_555 yes O2 Ho1 O3 89.27 5_445 . yes O2 Ho1 O3 90.73 6_545 . yes O3 Ho1 O3 89.11 2_555 3_555 yes O3 Ho1 O3 180.00 2_555 4_555 yes O2 Ho1 O3 90.73 5_445 2_555 yes O2 Ho1 O3 89.27 6_545 2_555 yes O3 Ho1 O3 90.89 3_555 4_555 yes O2 Ho1 O3 90.73 5_445 3_555 yes O2 Ho1 O3 89.27 6_545 3_555 yes O2 Ho1 O3 89.27 5_445 4_555 yes O2 Ho1 O3 90.73 6_545 4_555 yes O2 Ho1 O2 180.00 5_445 6_545 yes O1 P1 O2 109.04(5) . . yes O1 P1 O3 109.60 . . yes O1 P1 O3 109.60 . 4_565 yes O2 P1 O3 109.36 . . yes O2 P1 O3 109.36 . 4_565 yes O3 P1 O3 109.87 . 4_565 yes Ho1 O2 P1 163.03(5) 5_555 . yes Ho1 O3 P1 163.87 . . yes 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 Ho1 O3 2.2314 . yes Ho1 O3 2.2314 2_555 yes Ho1 O3 2.2314 3_555 yes Ho1 O3 2.2314 4_555 yes Ho1 O2 2.243(2) 5_445 yes Ho1 O2 2.243(2) 6_545 yes P1 O1 1.5326(17) . yes P1 O2 1.5389(17) . yes P1 O3 1.5448 . yes P1 O3 1.5448 4_565 yes