#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009832.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_9009832
_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: Tingelstadtjern serpentine-magnesium deposit, Modum, Norway
;
_chemical_formula_sum 'Mg12 P5.76 C.24 O29.76 H5.5'
_cell_length_a 11.203
_cell_length_b 11.203
_cell_length_c 4.977
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 540.962
_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_occupancy
_atom_site_Uiso_or_equiv
Mg1   0.67060   0.14796   0.00000   1.00000   0.01100
Mg2   0.82494   0.14560   0.50320   1.00000   0.00800
P1   0.00000   0.00000   0.72730   0.76000   0.00600
C1   0.00000   0.00000   0.61500   0.24000   0.00700
P2   0.66667   0.33333   0.47860   1.00000   0.00500
P3   0.66114   0.66114   0.02890   1.00000   0.00500
O1   0.12550   0.12550   0.62610   1.00000   0.01500
O2   0.72140   0.23950   0.36620   1.00000   0.01000
O3   0.73290   0.73290   0.29290   1.00000   0.01000
O4   0.87070   0.24380   0.86350   1.00000   0.00900
O5   0.52730   0.52730   0.09470   1.00000   0.01000
O6   0.66667   0.33333   0.79860   1.00000   0.01300
O-H1   0.37130   0.37130   0.69180   1.00000   0.01000
O-H2   0.27970   0.27970   0.19390   1.00000   0.01000
O-H3   0.00000   0.00000   0.03800   0.76000   0.03300