data_global _chemical_name_mineral 'Eosphorite' loop_ _publ_author_name 'Diego Gatta G' 'Nenert G' 'Vignola P' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 1297 _journal_page_last 1301 _publ_section_title ; Coexisting hydroxyl groups and H2O molecules in minerals: A single-crystal neutron diffraction study of eosphorite, MnAlPO4(OH)2*H2O Note: T = 20 K ; _database_code_amcsd 0019910 _chemical_compound_source 'Chamachhu, Skarda district, Baltistan, Pakistan' _chemical_formula_sum '(Mn.943 Fe.056) Al P O7 H3.994' _cell_length_a 6.9263 _cell_length_b 10.4356 _cell_length_c 13.5234 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 977.473 _exptl_crystal_density_diffrn 3.112 _symmetry_space_group_name_H-M 'C m c a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,1/2+y,1/2-z' '1/2+x,+y,1/2-z' '-x,1/2-y,1/2+z' '1/2-x,-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_occupancy _atom_site_U_iso_or_equiv Mn 0.25000 0.13423 0.25000 0.94350 0.00630 Fe 0.25000 0.13423 0.25000 0.05650 0.00630 Al 0.25000 0.25000 0.00000 1.00000 0.00640 P 0.00000 0.37739 0.33377 1.00000 0.00496 O1 0.00000 0.26580 0.25871 1.00000 0.00642 O2 0.00000 0.00716 0.21941 1.00000 0.00573 O3 0.00000 0.25178 0.04931 1.00000 0.00591 O4 0.18076 0.11057 0.40962 1.00000 0.00629 O5 0.31912 0.13209 0.60046 1.00000 0.00612 H1 0.23517 0.02445 0.42046 0.99000 0.01920 H2 0.02866 0.10127 0.41045 0.50700 0.01650 H3 0.00000 0.28409 0.11668 1.00000 0.02350 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 Mn 0.00320 0.00550 0.01030 0.00000 -0.00150 0.00000 Fe 0.00320 0.00550 0.01030 0.00000 -0.00150 0.00000 Al 0.00330 0.00910 0.00660 -0.00120 0.00090 -0.00280 P 0.00327 0.00610 0.00560 0.00000 0.00000 0.00080 O1 0.00713 0.00630 0.00580 0.00000 0.00000 -0.00070 O2 0.00510 0.00590 0.00620 0.00000 0.00000 -0.00110 O3 0.00374 0.00760 0.00650 0.00000 0.00000 0.00040 O4 0.00515 0.00690 0.00687 0.00042 -0.00012 -0.00024 O5 0.00431 0.00760 0.00647 0.00030 -0.00048 0.00134 H1 0.02130 0.01390 0.02250 0.00460 -0.00070 0.00230 H2 0.00920 0.01950 0.02070 -0.00220 0.00040 -0.00050 H3 0.01810 0.03490 0.01760 0.00000 0.00000 -0.00730