data_global _chemical_name_mineral 'Mrazekite' loop_ _publ_author_name 'Effenberger H' 'Krause W' 'Belendorff K' 'Bernhardt H J' 'Medenbach O' 'Hybler J' 'Petricek V' _journal_name_full 'The Canadian Mineralogist' _journal_volume 32 _journal_year 1994 _journal_page_first 365 _journal_page_last 372 _publ_section_title ; Revision of the crystal structure of mrazekite, Bi2Cu3(OH)2O2(PO4)2.2H2O ; _database_code_amcsd 0005364 _chemical_formula_sum 'Bi2 Cu3 P2 O14 H6' _cell_length_a 9.065 _cell_length_b 6.340 _cell_length_c 21.239 _cell_angle_alpha 90 _cell_angle_beta 101.57 _cell_angle_gamma 90 _cell_volume 1195.847 _exptl_crystal_density_diffrn 5.002 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Bi1 0.36464 0.25135 0.04570 Bi2 0.38662 0.19971 0.20523 Cu1 0.00000 0.00000 0.00000 Cu2 0.00000 0.50000 0.00000 Cu3 0.37190 0.72510 0.12510 Cu4 0.74610 0.45320 0.24690 P1 0.72370 0.26880 0.02810 P2 0.02840 0.21920 0.22260 O11 0.63100 0.24700 0.08030 O12 0.80900 0.06400 0.02240 O13 0.61000 0.31500 -0.03450 O14 0.83200 0.46000 0.04170 O21 0.11500 0.18900 0.16900 O22 -0.05600 0.01300 0.22990 O23 -0.08100 0.40700 0.20860 O24 0.14700 0.26700 0.28470 Oo1 0.37800 0.02500 0.12000 Oo2 0.37200 0.42500 0.13070 O-H1 0.65200 0.19500 0.20680 O-H2 0.09900 0.25400 0.04360 Wat1 0.06500 0.76900 0.10500 Wat2 0.68500 0.73500 0.14030 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Bi1 0.01850 0.01600 0.01550 0.00030 0.00340 0.00020 Bi2 0.01730 0.01610 0.01470 0.00000 0.00310 0.00000 Cu1 0.01710 0.01730 0.02480 -0.00160 0.00370 -0.00010 Cu2 0.01740 0.01670 0.02480 0.00230 0.00390 0.00070 Cu3 0.02760 0.01340 0.01510 0.00000 0.00350 0.00020 Cu4 0.01710 0.01880 0.02470 -0.00240 0.00410 0.00010 P1 0.01780 0.01640 0.01660 0.00070 0.00420 0.00040 P2 0.01810 0.01600 0.01470 -0.00010 0.00420 0.00010 O11 0.02000 0.03600 0.02800 0.00200 0.00700 0.00000 O12 0.02600 0.01500 0.03700 -0.00200 0.00600 0.00000 O13 0.03000 0.03300 0.01400 -0.00600 0.00400 -0.00300 O14 0.02200 0.02200 0.03100 0.00000 0.00500 0.00000 O21 0.01200 0.02700 0.01700 -0.00200 0.00100 0.00000 O22 0.02000 0.02000 0.03300 0.00000 0.00600 -0.00200 O23 0.02200 0.02200 0.03900 0.00000 0.00900 0.00200 O24 0.02300 0.03200 0.01900 0.00100 0.00500 -0.00100 Oo1 0.02300 0.01800 0.01900 0.00400 0.00400 0.00300 Oo2 0.02200 0.01400 0.02000 0.00200 0.00500 0.00000 O-H1 0.02400 0.02000 0.01900 -0.00100 0.00500 0.00000 O-H2 0.01800 0.01800 0.02600 0.00200 0.00300 0.00200 Wat1 0.03400 0.05200 0.02600 -0.00800 0.00400 -0.00100 Wat2 0.06400 0.06500 0.02100 -0.01200 -0.00200 0.00000