data_global
_chemical_name_mineral 'Cuspidine'
loop_
_publ_author_name
'Piotrowski A'
'Kahlenberg V'
'Fischer R X'
_journal_name_full 'American Mineralogist'
_journal_volume 85 
_journal_year 1999
_journal_page_first 1534
_journal_page_last 1539
_publ_section_title
;
 Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family
 Sample: split position O1
;
_database_code_amcsd 0002594
_chemical_formula_sum '(Ca1.005 Na.995) P F O3.5'
_cell_length_a 10.8730
_cell_length_b 10.5516
_cell_length_c 7.4287
_cell_angle_alpha 90
_cell_angle_beta 109.74
_cell_angle_gamma 90
_cell_volume 802.193
_exptl_crystal_density_diffrn      2.801
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+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   0.57540   0.87670   0.66470   0.83000 ?
Na1   0.57540   0.87670   0.66470   0.17000 ?
Ca2   0.80700   0.10260   0.52770   0.45000 ?
Na2   0.80700   0.10260   0.52770   0.55000 ?
Ca3   0.81740   0.08350   0.03390   0.54000 ?
Na3   0.81740   0.08350   0.03390   0.46000 ?
Ca4   0.58190   0.88690   0.16250   0.19000 ?
Na4   0.58190   0.88690   0.16250   0.81000 ?
P1   0.12410   0.18320   0.64350   1.00000 ?
P2   0.62260   0.31720   0.72960   1.00000 ?
F1   0.61260   0.00220   0.92310   1.00000 ?
F2   0.60970   0.00510   0.43710   1.00000 ?
O1A   0.16700   0.21140   0.45460   0.50000   0.02840
O1B   0.07520   0.19770   0.41300   0.50000   0.02870
O2   0.84900   0.95410   0.78850   1.00000 ?
O3   0.99750   0.23200   0.65350   1.00000 ?
O4   0.15060   0.04580   0.68880   1.00000 ?
O5   0.99770   0.23000   0.09030   1.00000 ?
O6   0.73920   0.23530   0.74660   1.00000 ?
O7   0.23990   0.26590   0.74120   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
Ca1 0.01270 0.01050 0.00980 0.00340 0.00430 0.00090
Na1 0.01270 0.01050 0.00980 0.00340 0.00430 0.00090
Ca2 0.01340 0.01010 0.01400 -0.00250 0.00580 -0.00080
Na2 0.01340 0.01010 0.01400 -0.00250 0.00580 -0.00080
Ca3 0.01380 0.01350 0.01460 -0.00390 0.00460 -0.00170
Na3 0.01380 0.01350 0.01460 -0.00390 0.00460 -0.00170
Ca4 0.01630 0.01730 0.01420 0.00380 0.00570 0.00110
Na4 0.01630 0.01730 0.01420 0.00380 0.00570 0.00110
P1 0.00830 0.00750 0.00730 0.00030 0.00370 -0.00160
P2 0.00720 0.00660 0.00780 -0.00020 0.00230 -0.00070
F1 0.01160 0.01370 0.01610 -0.00310 0.00390 -0.00270
F2 0.01080 0.01300 0.01510 0.00170 0.00520 0.00080
O2 0.07790 0.01170 0.03530 0.01470 0.02350 0.00280
O3 0.01250 0.02060 0.08500 -0.00170 0.01780 -0.02530
O4 0.04090 0.01080 0.03850 0.00650 0.01880 0.00740
O5 0.01940 0.02800 0.06060 -0.00610 -0.01000 0.02960
O6 0.01100 0.02520 0.08330 0.00150 0.00860 -0.03100
O7 0.01370 0.02460 0.06480 0.00220 -0.00200 -0.02170