#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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
_chemical_name 'Holtedahlite'
loop_
_publ_author_name
'Romming C'
'Raade G'
_journal_name_full "Mineralogy and Petrology"
_journal_volume 40
_journal_year 1989
_journal_page_first 91
_journal_page_last 100
_publ_section_title
;
 The crystal structure of natural and synthetic holtedahlite
 Locality: synthetic
;
_chemical_formula_sum 'Mg12 P6 O30 H7'
_cell_length_a 11.186
_cell_length_b 11.186
_cell_length_c 4.977
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 539.322
_symmetry_space_group_name_H-M 'P 3 1 m'
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_Uiso_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