#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004682.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_9004682
_chemical_name 'Ushkovite'
loop_
_publ_author_name
'Galliski M A'
'Hawthorne F C'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 40
_journal_year 2002
_journal_page_first 929
_journal_page_last 937
_publ_section_title
;
 Refinement of the crystal structure of ushkovite from Nevados De Palermo,
 Republica Argentina
 Locality: Nevados De Palermo, Republica Argentina
;
_chemical_formula_sum '(Mg.99 Mn.01) (Fe1.98 Al.02) P2 O18 H18'
_cell_length_a 5.3468
_cell_length_b 10.592
_cell_length_c 7.2251
_cell_angle_alpha 108.278
_cell_angle_beta 111.739
_cell_angle_gamma 71.626
_cell_volume 351.593
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,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_Uiso_or_equiv
MgM(1)   0.00000   0.00000   0.00000   0.99000   0.01140
MnM(1)   0.00000   0.00000   0.00000   0.01000   0.01140
FeM(2)   0.00000   0.50000   0.00000   0.99000   0.00770
AlM(2)   0.00000   0.50000   0.00000   0.01000   0.00770
FeM(3)   0.00000   0.50000   0.50000   0.99000   0.00890
AlM(3)   0.00000   0.50000   0.50000   0.01000   0.00890
P   0.34610   0.67354   0.93022   1.00000   0.00740
O(1)   0.17220   0.65470   0.04370   1.00000   0.01060
O(2)   0.30290   0.57850   0.71540   1.00000   0.01160
O(3)   0.26700   0.82210   0.91250   1.00000   0.01300
O(4)   0.34330   0.36230   0.94880   1.00000   0.01010
O-h(5)   0.15750   0.50470   0.29790   1.00000   0.01250
OW(6)   0.23960   0.30580   0.54430   1.00000   0.01540
OW(7)   0.23260   0.00530   0.31020   1.00000   0.02750
OW(8)   0.22740   0.11040   0.96850   1.00000   0.03070
OW(9)   0.26340   0.80430   0.50930   1.00000   0.02640
H(1)   0.35900   0.48000   0.32900   1.00000   0.05000
H(2)   0.29500   0.31800   0.69300   1.00000   0.05000
H(3)   0.41600   0.27100   0.51400   1.00000   0.05000
H(4)   0.23100   0.09600   0.40200   1.00000   0.05000
H(5)   0.20900  -0.05300   0.38100   1.00000   0.05000
H(6)   0.12800   0.20500   0.96600   1.00000   0.05000
H(7)   0.42300   0.11100   0.00800   1.00000   0.05000
H(8)   0.25300   0.81800   0.64700   1.00000   0.05000
H(9)   0.16000   0.73500   0.41600   1.00000   0.05000