data_global _chemical_name_mineral 'Groatite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' 'Ball N A' 'Ramik R A' 'Roberts A C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 47 _journal_year 2009 _journal_page_first 1225 _journal_page_last 1235 _publ_section_title ; Groatite, NaCaMn2(PO4)[PO3(OH)]2, a new mineral species of the alluaudite group from the Tanco Pegmatite, Bernic Lake, Manitoba, Canada: Description and crystal structure ; _database_code_amcsd 0006298 _chemical_compound_source 'Tanco Pegmatite, Bernic Lake, Manitoba, Canada' _chemical_formula_sum 'Na Ca Mn2 P3 O12 H2' _cell_length_a 12.5435 _cell_length_b 12.4324 _cell_length_c 6.7121 _cell_angle_alpha 90 _cell_angle_beta 115.332 _cell_angle_gamma 90 _cell_volume 946.075 _exptl_crystal_density_diffrn 3.229 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv NaA2 0.00000 -0.04390 0.25000 0.02840 CaM1 0.00000 0.28883 0.25000 0.01190 MnM2 0.28243 0.66313 0.36073 0.01008 PT1 0.00000 0.68999 0.25000 0.00850 PT2 0.21416 0.89604 0.11515 0.00890 O1 0.45480 0.73840 0.54390 0.01190 O2 0.09800 0.61760 0.23990 0.01360 O3 0.34030 0.66830 0.09860 0.01290 O-h4 0.15280 0.42200 0.34010 0.01440 O5 0.21780 0.82890 0.30810 0.01150 O6 0.35010 0.50200 0.40420 0.01270 H 0.12800 0.49700 0.30500 0.07000 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 NaA2 0.01960 0.04550 0.01520 0.00000 0.00290 0.00000 CaM1 0.01160 0.00980 0.01550 0.00000 0.00700 0.00000 MnM2 0.01110 0.00800 0.01120 0.00010 0.00490 0.00020 PT1 0.00900 0.00780 0.00810 0.00000 0.00310 0.00000 PT2 0.01040 0.00700 0.00910 0.00000 0.00410 0.00000 O1 0.01170 0.01320 0.00940 0.00020 0.00320 -0.00190 O2 0.01110 0.00940 0.01980 0.00060 0.00620 -0.00090 O3 0.01610 0.01170 0.01140 -0.00180 0.00640 -0.00030 O-h4 0.01210 0.00850 0.02260 0.00230 0.00740 0.00110 O5 0.01050 0.01150 0.01100 0.00100 0.00320 0.00050 O6 0.01200 0.00930 0.01630 -0.00060 0.00570 0.00200