#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009590.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_9009590
_chemical_name 'Roscherite'
loop_
_publ_author_name
'Fanfani L'
'Zanazzi P F'
'Zanzari A R'
_journal_name_full "Tschermaks Mineralogische und Petrographische Mitteilungen"
_journal_volume 24
_journal_year 1977
_journal_page_first 169
_journal_page_last 178
_publ_section_title
;
 The crystal structure of a triclinic roscherite
 Note: B(3,3) changed from .00848 to .00488 to match reported Biso
 Locality: Foote Mine, North Carolina, USA
;
_chemical_formula_sum 'Fe.42 Al.13 Mn4.04 Ca2.04 Mg.04 Be4 P6 O34 H14.8'
_cell_length_a 15.921
_cell_length_b 11.965
_cell_length_c 6.741
_cell_angle_alpha 91.07
_cell_angle_beta 94.35
_cell_angle_gamma 89.99
_cell_volume 1280.202
_symmetry_space_group_name_H-M 'C -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Fe3+   0.00000   0.00000   0.50000   0.42000   0.01912
Al3+   0.00000   0.00000   0.50000   0.13000   0.01912
Mn3+   0.00000   0.00000   0.50000   0.12000   0.01912
Ca   0.00100   0.26110   0.24590   1.00000   0.01216
Mn2+A   0.17040   0.16200  -0.00780   0.98000   0.01039
Ca2+A   0.17040   0.16200  -0.00780   0.01000   0.01039
Mg2+A   0.17040   0.16200  -0.00780   0.01000   0.01039
Mn2+B   0.17060  -0.15860   0.49860   0.98000   0.01102
Ca2+B   0.17060  -0.15860   0.49860   0.01000   0.01102
Mg2+B   0.17060  -0.15860   0.49860   0.01000   0.01102
BeA   0.33050   0.17270   0.29650   1.00000   0.01089
BeB   0.33320  -0.17620  -0.20090   1.00000   0.01077
P1A   0.18520   0.12050   0.47520   1.00000   0.01013
P1B   0.18610  -0.12070  -0.01820   1.00000   0.00975
P2   0.00220   0.27610   0.74770   1.00000   0.00975
O1A   0.13780   0.01060   0.50430   1.00000   0.01355
O1B   0.14120  -0.00730   0.01000   1.00000   0.01469
O2A   0.27820   0.09600   0.43820   1.00000   0.01216
O2B   0.27980  -0.10120  -0.04760   1.00000   0.01267
O3A   0.14100   0.18590   0.30460   1.00000   0.01393
O3B   0.14170  -0.18710  -0.19420   1.00000   0.01330
O4A   0.18330   0.19220   0.67130   1.00000   0.01254
O4B   0.17950  -0.18870   0.17540   1.00000   0.01381
O5A   0.04060   0.20930   0.91950   1.00000   0.01507
O5B   0.03320  -0.19820   0.42860   1.00000   0.01507
O6A   0.06850   0.35200   0.66090   1.00000   0.01191
O6B   0.06700  -0.35170   0.17280   1.00000   0.01596
O-HA   0.30110   0.15870   0.06470   1.00000   0.01191
O-HB   0.30200  -0.16190  -0.43070   1.00000   0.01317
Wat1   0.00030   0.04460   0.21570   1.00000   0.01773
Wat2A   0.09440   0.42090   0.23540   1.00000   0.02039
Wat2B   0.09440  -0.41940  -0.27680   1.00000   0.01988