data_global _chemical_name_mineral 'Britholite' loop_ _publ_author_name 'Boyer L' 'Savariault J' 'Carpena J' 'Lacout J' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 54 _journal_year 1998 _journal_page_first 1057 _journal_page_last 1057 _publ_section_title ; A neodymium-substituted britholite compound _cod_database_code 1008827 ; _database_code_amcsd 0016696 _chemical_formula_sum '(P2.5 Si.5) (Ca4.5 Nd.5) F.77 O12.14' _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 3.481 _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 P1 0.39748 0.36879 0.25000 0.83330 Si1 0.39748 0.36879 0.25000 0.16670 Ca1 0.33333 0.66667 0.00051 0.96000 Nd1 0.33333 0.66667 0.00051 0.04000 Ca2 0.23845 0.99067 0.25000 0.86000 Nd2 0.23845 0.99067 0.25000 0.14000 F1 0.00000 0.00000 0.25000 0.77000 O1 0.00000 0.00000 0.29800 0.07000 O2 0.32490 0.48450 0.25000 1.00000 O3 0.58780 0.46670 0.25000 1.00000 O4 0.34130 0.25610 0.07010 1.00000 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 P1 0.00790 0.00700 0.00640 0.00440 0.00000 0.00000 Si1 0.00790 0.00700 0.00640 0.00440 0.00000 0.00000 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 F1 0.01100 0.01100 0.02900 0.00530 0.00000 0.00000 O1 0.01770 0.01240 0.01290 0.01120 0.00000 0.00000 O2 0.00870 0.01080 0.02390 0.00390 0.00000 0.00000 O3 0.03050 0.01560 0.01110 0.01490 -0.00890 -0.00530 O4 0.01700 0.01700 0.02000 0.00800 0.00000 0.00000