#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009833.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_9009833
loop_
_publ_author_name
'Romming C'
'Raade G'
_publ_section_title
;
 The crystal structure of natural and synthetic holtedahlite
 Locality: synthetic
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              91
_journal_page_last               100
_journal_volume                  40
_journal_year                    1989
_chemical_formula_sum            'Mg12 P6 O30 H7'
_chemical_name_mineral           Holtedahlite
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.186
_cell_length_b                   11.186
_cell_length_c                   4.977
_cell_volume                     539.322
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,-y,z
-y,x-y,z
y,x,z
-x+y,-x,z
-x,-x+y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1 0.67050 0.14610 0.00000 0.01500
Mg2 0.82460 0.14570 0.50650 0.00800
P1 0.00000 0.00000 0.72870 0.00600
P2 0.66670 0.33330 0.47810 0.00600
P3 0.66090 0.66090 0.03230 0.00500
O1 0.12850 0.12850 0.63400 0.01300
O2 0.72070 0.24090 0.36850 0.01100
O3 0.73260 0.73260 0.29730 0.01000
O4 0.87060 0.24400 0.86740 0.00900
O5 0.52800 0.52800 0.09810 0.01000
O6 0.66670 0.33330 0.78930 0.01600
O-h1 0.37270 0.37270 0.68980 0.00900
O-h2 0.28050 0.28050 0.19750 0.01300
O-H3 0.00000 0.00000 0.04400 0.03600
H1 0.43800 0.43800 0.63200 0.01900
H2 0.22900 0.22900 0.18300 0.01900
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
Mg1 0.00870 0.01760 0.01190 0.00470 0.00040 -0.00440
Mg2 0.00730 0.00510 0.00800 0.00270 -0.00110 -0.00070
P1 0.00480 0.00480 0.00810 0.00240 0.00000 0.00000
P2 0.00510 0.00510 0.00510 0.00250 0.00000 0.00000
P3 0.00420 0.00420 0.00500 0.00190 0.00020 0.00010
O1 0.00700 0.00700 0.02500 0.00400 0.00300 0.00300
O2 0.01100 0.00900 0.00900 0.00700 0.00000 0.00000
O3 0.00900 0.00900 0.00800 0.00500 -0.00500 -0.00500
O4 0.00700 0.00900 0.00700 0.00200 -0.00100 0.00000
O5 0.00600 0.00600 0.01500 0.00100 0.00000 0.00000
O6 0.01900 0.01900 0.00400 0.00950 0.00000 0.00000
Oh1 0.00800 0.00800 0.00700 0.00200 0.00100 0.00100
Oh2 0.01300 0.01300 0.00900 0.00800 -0.00100 -0.00100
OH3 0.04200 0.04200 0.01100 0.02100 0.00000 0.00000