#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9002504
_chemical_name 'Cuspidine'
loop_
_publ_author_name
'Piotrowski A'
'Kahlenberg V'
'Fischer R X'
_journal_name_full "American Mineralogist"
_journal_volume 85
_journal_year 2000
_journal_page_first 1534
_journal_page_last 1539
_publ_section_title
;
 Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family
 Sample: single position O1
;
_chemical_formula_sum '(Ca2.01 Na1.99) P2 F2 O7'
_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
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_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
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
O1   0.09290   0.20020   0.42160   1.00000
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