#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/93/9009309.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009309
loop_
_publ_author_name
'Johnsen, O.'
'Leonardsen, E. S.'
'Falth, L.'
'Annehed, H.'
_publ_section_title
;
 Crystal structure of kvanefjeldite: The introduction of [Si3O7OH]
 layers with eight-membered rings
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              505
_journal_page_last               512
_journal_volume                  1983
_journal_year                    1983
_chemical_compound_source
'Ilimaussaq alkaline intrusion, South Greenland'
_chemical_formula_sum            'Ca0.5 H2 Mn0.5 Na4 O16 Si6'
_chemical_name_mineral           Kvanefjeldite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.213
_cell_length_b                   15.878
_cell_length_c                   9.058
_cell_formula_units_Z            4
_cell_volume                     1468.864
_database_code_amcsd             0014783
_exptl_crystal_density_diffrn    2.559
_cod_original_formula_sum        'Na4 (Ca.5 Mn.5) Si6 O16 H2'
_cod_database_code               9009309
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-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
Na1 0.68082 -0.04507 0.79810 1.00000 0.02178
Na2 0.84529 0.30661 0.49949 1.00000 0.02128
Ca 0.00000 0.00000 0.00000 0.50000 0.01102
Mn 0.00000 0.00000 0.00000 0.50000 0.01102
Si1 0.58291 0.18032 0.30192 1.00000 0.01127
Si2 0.54817 0.37446 0.32987 1.00000 0.01254
Si3 0.79795 0.11392 0.50797 1.00000 0.01153
O1 0.51802 0.27299 0.32541 1.00000 0.01710
O2 0.47871 0.11050 0.33835 1.00000 0.01646
O3 0.71924 0.03448 0.56521 1.00000 0.01583
O4 0.59159 0.41076 0.17584 1.00000 0.01836
O5 0.70948 0.18010 0.41214 1.00000 0.01646
O6 0.63873 0.17636 0.13244 1.00000 0.01646
O7 0.66459 0.38868 0.45356 1.00000 0.01900
O8 0.41495 0.41813 0.39743 1.00000 0.01545
H 0.69700 0.43300 0.44500 1.00000 0.06206
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014783
