data_global _amcsd_formula_title 'Ca9Nd(PO4)5(SiO4)F1.5O.25' loop_ _publ_author_name 'Boyer L' 'Savariault J M' 'Carpena J' 'Lacout J L' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 54 _journal_year 1998 _journal_page_first 1057 _journal_page_last 1059 _publ_section_title ; A neodymium-substituted britholite compound ; _database_code_amcsd 0010315 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Ca4.5 Nd.5) (P2.55 Si.45) O12.14 F.77' _cell_length_a 9.3938 _cell_length_b 9.3938 _cell_length_c 6.9013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 527.405 _exptl_crystal_density_diffrn 3.482 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' 'y,-x+y,-z' '-y,x-y,z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x-y,x,-z' '-x+y,-x,z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x,-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 Ca1 0.33333 0.66667 0.00051 0.96000 0.01174 Nd1 0.33333 0.66667 0.00051 0.04000 0.01174 Ca2 0.23845 0.99067 0.25000 0.86000 0.01068 Nd2 0.23845 0.99067 0.25000 0.14000 0.01068 P 0.39748 0.36879 0.25000 0.85000 0.00679 Si 0.39748 0.36879 0.25000 0.15000 0.00679 O1 0.32490 0.48450 0.25000 1.00000 0.01490 O2 0.58780 0.46670 0.25000 1.00000 0.01760 O3 0.34130 0.25610 0.07010 1.00000 0.01700 O4 0.00000 0.00000 0.29800 0.07000 0.01270 F 0.00000 0.00000 0.25000 0.77000 0.01700 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 Ca1 0.01398 0.01398 0.00730 0.00699 0.00000 0.00000 Nd1 0.01398 0.01398 0.00730 0.00699 0.00000 0.00000 Ca2 0.01385 0.00999 0.00830 0.00603 0.00000 0.00000 Nd2 0.01385 0.00999 0.00830 0.00603 0.00000 0.00000 P 0.00790 0.00700 0.00640 0.00440 0.00000 0.00000 Si 0.00790 0.00700 0.00640 0.00440 0.00000 0.00000 O1 0.00870 0.01080 0.02390 0.00390 0.00000 0.00000 O2 0.03050 0.01560 0.01110 0.01490 -0.00890 -0.00530 O3 0.01700 0.01700 0.02000 0.00800 0.00000 0.00000 O4 0.01770 0.01240 0.01290 0.01120 0.00000 0.00000 F 0.01100 0.01100 0.02900 0.00530 0.00000 0.00000