#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002428.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_9002428
_chemical_name 'Pararobertsite'
loop_
_publ_author_name
'Kampf A R'
_journal_name_full "American Mineralogist"
_journal_volume 85
_journal_year 2000
_journal_page_first 1302
_journal_page_last 1306
_publ_section_title
;
 The crystal structure of pararobertsite and its relationship to mitridatite
;
_chemical_formula_sum 'Mn3 Ca2 P3 O17 H6'
_cell_length_a 8.814
_cell_length_b 13.233
_cell_length_c 11.056
_cell_angle_alpha 90
_cell_angle_beta 101.184
_cell_angle_gamma 90
_cell_volume 1265.035
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+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_Uiso_or_equiv
Mn1   0.00000   0.00000   0.00000 ?
Mn2   0.00000   0.00000   0.50000 ?
Mn3   0.01300   0.13110   0.23800 ?
Mn4   0.01400   0.23190   0.49320 ?
Ca1   0.33840   0.37070   0.57250 ?
Ca2   0.66740   0.12320   0.35950 ?
P1   0.29680   0.11040   0.44570 ?
P2   0.08450   0.11890   0.77570 ?
P3   0.72810   0.14070   0.02920 ?
O1   0.46960   0.11120   0.46600 ?
O2   0.23610   0.20380   0.50650 ?
O3   0.23440   0.01250   0.49850 ?
O4   0.22800   0.11350   0.30390 ?
O5   0.25580   0.11800   0.82830 ?
O6   0.00890   0.21620   0.81030 ?
O7   0.03490   0.10830   0.63540 ?
O8   0.00210   0.03020   0.82930 ?
O9   0.55740   0.14290   0.00030 ?
O10   0.79490   0.23590   0.97540 ?
O11   0.79120   0.13990   0.17090 ?
O12   0.78660   0.04290   0.97290 ?
O13   0.95320   0.11110   0.39520 ?
O14   0.06780   0.14900   0.07970 ?
O15   0.51750   0.01240   0.21430 ?
O16   0.47830   0.23720   0.23830 ?
O17   0.67020   0.38430   0.19640 ?
H1   0.43110   0.97910   0.24060   0.00050
H2   0.60350   0.93670   0.19290   0.00050
H3   0.54460   0.27190   0.24630   0.00050
H4   0.41500   0.26800   0.24820   0.00050
H5   0.71460   0.33090   0.18850   0.00050
H6   0.62750   0.43300   0.12040   0.00050