#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000771.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_9000771
_chemical_name 'Althausite'
loop_
_publ_author_name
'Romming C'
'Raade G'
_journal_name_full "American Mineralogist"
_journal_volume 65
_journal_year 1980
_journal_page_first 488
_journal_page_last 498
_publ_section_title
;
 The crystal structure of althausite, Mg4(PO4)2(OH,O)(F, )
;
_chemical_formula_sum 'Mg4 P2 O8.56 F.25 H.37'
_cell_length_a 8.258
_cell_length_b 6.054
_cell_length_c 14.383
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 719.063
_symmetry_space_group_name_H-M 'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+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_Uiso_or_equiv
Mg1   0.13402   0.00414   0.16858   1.00000 ?
Mg2   0.34763   0.25000   0.42143   1.00000 ?
Mg3   0.07712   0.25000   0.57505   1.00000 ?
P1   0.48845   0.25000   0.14583   1.00000 ?
P2   0.22456   0.25000   0.84820   1.00000 ?
O11   0.38234   0.04123   0.14137   1.00000 ?
O12   0.60739   0.25000   0.06273   1.00000 ?
O13   0.59147   0.25000   0.23554   1.00000 ?
O21   0.11583   0.04268   0.85336   1.00000 ?
O22   0.32077   0.25000   0.75588   1.00000 ?
O23   0.34092   0.25000   0.93021   1.00000 ?
F   0.33500   0.25000   0.56627   0.25000 ?
O   0.09124   0.25000   0.07585   0.19000 ?
O-h   0.09124   0.25000   0.07585   0.37000 ?
H   0.15400   0.25000   0.03500   0.37000   0.02026