#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006328.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_2006328
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  833
_journal_page_last  836
_publ_section_title
;
Room-Temperature Form of Manganese Fluorosilicate
Hexahydrate: a New Model with Submicroscopic Twinning
;
loop_
_publ_author_name
 'Torii, Akira'
 'Ogawa, Kazuhide'
 'Tamura, Hatsue'
 'Osaki, Kenji'
_chemical_name_common  'manganese fluorosilicate hexahydrate'
_chemical_formula_moiety  'F6 H12 Mn1 Si1 O6'
_chemical_formula_sum            'F6 H12 Mn O6 Si'
_[local]_cod_chemical_formula_sum_orig 'F6 H12 Mn1 Si1 O6'
_chemical_formula_structural  'Mn (H2 O)6 2+, Si F6 2-'
_chemical_formula_iupac  'Mn Si F6, 6H2 O1'
_chemical_formula_weight  305.10
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P -3'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
_cell_length_a  9.672(3)
_cell_length_b  9.672(3)
_cell_length_c  9.834(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  796.7(8)
_cell_formula_units_Z  3
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.91
_exptl_crystal_density_meas  1.94
_diffrn_ambient_temperature  298
_refine_ls_R_factor_obs   .040
_refine_ls_wR_factor_obs   .040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
 Mn(1) 0 0 0  .0069(4) Uani
 Mn(2)  .3333  .6666  .6693(3)  .0063(6) Uani
 Si(1) 0 0  .5  .0061(2) Uani
 Si(2)  .3333  .6666  .1715(5)  .0046(3) Uani
 O(1)  .0672(10)  .2025(11)  .1291(7)  .0125(14) Uani
 O(2)  .1993(14)  .4612(11)  .5411(6)  .0177(17) Uani
 O(3)  .1307(8)  .5940(13)  .8020(6)  .0131(14) Uani
 F(1)  .1509(8)  .0200(7)  .3998(5)  .0100(9) Uani
 F(2)  .1817(8)  .5350(7)  .2712(5)  .0091(9) Uani
 F(3)  .2017(8)  .6859(7)  .0754(5)  .0107(10) Uani
 H(1)  .026(19)  .210(18)  .219(13)  .08 Uiso
 H(2)  .13(2) .31(2) .101(11)  .08 Uiso
 H(3)  .176(14)  .460(15)  .475(9)  .05 Uiso
 H(4)  .206(19)  .367(18)  .556(9)  .06 Uiso
 H(5)  .031(16)  .498(18)  .787(9)  .05 Uiso
 H(6)  .12(2) .58(2) .872(11)  .09 Uiso
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
 Mn(1) O(1) . . 2.144(9) yes
 Mn(2) O(2) . . 2.154(10) yes
 Mn(2) O(3) . . 2.159(8) yes
 Si(1) F(1) . . 1.690(7) yes
 Si(2) F(2) . . 1.693(7) yes
 Si(2) F(3) . . 1.668(7) yes