#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006285.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_2006285
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  831
_journal_page_last  833
_publ_section_title
;
Dicalcium Sodium Fluoride Silicate
;
loop_
_publ_author_name
 'Anda\c c, \"O.'
 'Glasser, F. P.'
 'Howie, R. A.'
_chemical_formula_sum            'Ca2 F Na O4 Si'
_[local]_cod_chemical_formula_sum_orig 'Ca2 Na Si O4 F'
_chemical_formula_weight  214.23
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '1/2-x,-y,1/2+z'
 '1/2+x,1/2-y,1/2-z'
 '-x,1/2+y,-z'
 '-x,-y,-z'
 '1/2+x,y,1/2-z'
 '1/2-x,1/2+y,1/2+z'
 'x,1/2-y,z'
_cell_length_a  5.335(3)
_cell_length_b  7.144(4)
_cell_length_c  12.438(4)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  474.1(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  3.000
_refine_ls_R_factor_obs   .047
_refine_ls_wR_factor_obs   .060
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
 Ca1 .7584(2) .5035(2) -.32980(10)
   .0181(4) .57(2)
 Na1 .7584(2) .5035(2) -.32980(10)
   .0181(4) .43(2)
 Ca2 .7326(2) .7500 -.08940(10)
   .0150(5) .78(2)
 Na2 .7326(2) .7500 -.08940(10)
   .0150(5) .22(2)
 Si .2009(3) .7500 .08210(10)
 .0073(4) 1
 O1 .2934(7) .9365(5) .1456(2) .0326(10) 1
 O2 .3002(8) .7500 -.0418(3) .0215(12) 1
 O3 -.1069(8) .7500 .0804(3) .0195(11) 1
 F .0004(5) .7500 -.2403(3) .0168(9) 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Ca1 F . 1_655 2.451(2) no
 Ca1 O2 . 6_554 2.388(3) no
 Ca1 F . 6_554 2.399(2) no
 Ca1 O1 . 7_644 2.458(4) no
 Ca1 O3 . 2_564 2.276(3) no
 Ca1 O1 . 4_645 2.356(3) no
 Ca2 O2 . . 2.382(4) no
 Ca2 O1 . 4_645 2.350(4) no
 Ca2 O1 . 5_675 2.350(4) no
 Ca2 F . 1_655 2.359(3) no
 Ca2 O3 . 1_655 2.278(4) no
 Ca2 F2 . 6_554 2.454(3) no
 Si O1 . . 1.625(4) no
 Si O1 . 8_565 1.625(4) no
 Si O2 . . 1.629(4) no
 Si O3 . . 1.643(5) no
 F Ca1 . 1_455 2.451(2) no
 F Ca1 . 8_465 2.451(2) no
 F Ca2 . 1_455 2.359(3) no
 F Ca1 . 3_464 2.399(2) no
 F Ca1 . 6_454 2.399(2) no
 F Ca2 . 6_454 2.454(3) no
 O1 Si . . 1.625(4) no
 O1 Ca1 . 7_655 2.458(4) no
 O1 Ca1 . 4_655 2.356(3) no
 O1 Ca2 . 4_655 2.350(4) no
 O2 Ca2 . . 2.382(4) no
 O2 Si . . 1.629(4) no
 O2 Ca1 . 3_464 2.388(3) no
 O2 Ca1 . 6_454 2.388(3) no
 O3 Si . . 1.643(5) no
 O3 Ca1 . 7 2.276(3) no
 O3 Ca1 . 2_565 2.276(3) no
 O3 Ca2 . 1_455 2.278(4) no
_cod_database_code 2006285