data_global _chemical_name_mineral 'Crandallite' loop_ _publ_author_name 'Blount A M' _journal_name_full 'American Mineralogist' _journal_volume 59 _journal_year 1974 _journal_page_first 41 _journal_page_last 47 _publ_section_title ; The crystal structure of crandallite ; _database_code_amcsd 392 _chemical_compound_source 'Clay Canyon, Fairfield, Utah, USA' _chemical_formula_sum 'Ca1.002 P2 Al3 O14' _cell_length_a 7.005 _cell_length_b 7.005 _cell_length_c 16.192 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 688.093 _exptl_crystal_density_diffrn 2.947 _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 Ca 0.044 0.0 0.0 0.167 P 0.0 0.0 0.3137 1.0 Al 0.5 0.0 0.5 1.0 O1 0.0 0.0 0.4076 1.0 O2 0.2142 -0.2142 0.9471 1.0 O3 0.1237 -0.1237 0.1353 1.0 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 Ca 0.01119 0.03114 0.00398 0.01547 0.00015 0.00035 P 0.00746 0.00746 0.00598 0.00373 0.0 0.0 Al 0.00522 0.00429 0.00664 0.00224 0.00025 0.0 O1 0.01137 0.01137 0.01063 0.00578 0.0 0.0 O2 0.01771 0.01771 0.00797 0.01454 0.00015 -0.00015 O3 0.00671 0.00671 0.00797 0.00354 0.0005 -0.0005