data_global _chemical_name_mineral 'Waylandite' loop_ _publ_author_name 'Mills S J' 'Kampf A R' 'Raudsepp M' 'Birch W D' _journal_name_full 'Mineralogy and Petrology' _journal_volume 100 _journal_year 2010 _journal_page_first 249 _journal_page_last 253 _publ_section_title ; The crystal structure of waylandite from Wheal Remfry, Cornwall, United Kingdom ; _database_code_amcsd 0019168 _chemical_compound_source 'Wheal Remfry, Cornwall, United Kingdom' _chemical_formula_sum '(Bi.49 Sr.28 Ca.23) Al3 (P1.8 Si.2) O14 H6' _cell_length_a 7.0059 _cell_length_b 7.0059 _cell_length_c 16.3431 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 694.693 _exptl_crystal_density_diffrn 3.646 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Bi 0.00000 0.00000 0.00000 0.49000 0.06960 Sr 0.00000 0.00000 0.00000 0.28000 0.06960 Ca 0.00000 0.00000 0.00000 0.23000 0.06960 Al 0.50000 0.50000 0.50000 1.00000 0.02190 P 0.00000 0.00000 0.30890 0.90000 0.02480 Si 0.00000 0.00000 0.30890 0.10000 0.02480 O1 0.00000 0.00000 0.40250 1.00000 0.03300 O2 0.21300 -0.21300 0.94360 1.00000 0.02300 O3 0.12340 -0.12340 0.13510 1.00000 0.02300 H 0.19200 -0.19200 0.11700 1.00000 0.02000 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 Bi 0.08900 0.08900 0.03090 0.04450 0.00000 0.00000 Sr 0.08900 0.08900 0.03090 0.04450 0.00000 0.00000 Ca 0.08900 0.08900 0.03090 0.04450 0.00000 0.00000 Al 0.02000 0.02000 0.02700 0.01100 -0.00010 0.00010 P 0.02000 0.02000 0.02700 0.00980 0.00000 0.00000 Si 0.02000 0.02000 0.02700 0.00980 0.00000 0.00000 O1 0.04100 0.04100 0.01700 0.00000 0.00000 0.02000 O2 0.02100 0.02100 0.02600 0.01000 0.00300 -0.00300 O3 0.01800 0.01800 0.03600 0.01100 0.00200 -0.00200