#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011829.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011829
loop_
_publ_author_name
'Mills, S.'
'Mumme, G.'
'Grey, I.'
'Bordet, P.'
_publ_section_title
;
 The crystal structure of perhamite
 Note: H positions unknown
 Locality: Emmons mine, Greenwood, Maine
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              201
_journal_page_last               209
_journal_volume                  70
_journal_year                    2006
_chemical_formula_sum            'Al7.7 Ca2.7 H12.68 O45.862 P4 Si3 Sr0.3'
_chemical_name_mineral           Perhamite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.021
_cell_length_b                   7.021
_cell_length_c                   20.218
_cell_volume                     863.111
_exptl_crystal_density_diffrn    2.495
_[local]_cod_chemical_formula_sum_orig
'Ca2.7 Sr.3 P4 Al7.7 Si3 O45.862 H12.68'
_cod_database_code               9011829
_amcsd_database_code             AMCSD#0012174
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 0.00000 0.00000 0.00000 0.70000 0.01500
Sr 0.00000 0.00000 0.00000 0.30000 0.01500
Ca2 0.33333 0.66667 0.74460 1.00000 0.01930
P1 0.33333 0.66667 0.98290 1.00000 0.00850
P2 0.00000 0.00000 0.24700 1.00000 0.00880
Al1 0.16570 0.33140 0.86930 1.00000 0.00820
Al2 0.00000 0.00000 0.40710 0.85000 0.01960
Si1 0.00000 0.00000 0.40710 0.15000 0.01960
Si2 0.15730 0.75080 0.49910 0.22500 0.02000
O1 0.42880 0.21440 0.04350 1.00000 0.01100
O2 0.33333 0.66667 0.05800 1.00000 0.01200
O3 0.12620 0.25240 0.10850 1.00000 0.00900
O4 0.91370 0.45690 0.15910 1.00000 0.01000
O5 0.23940 0.11970 0.22310 1.00000 0.01100
O6 0.00000 0.00000 0.32310 1.00000 0.02100
O7 0.26900 0.13500 0.43570 0.50000 0.04700
O8 0.13400 0.26800 0.43390 0.50000 0.06000
O9 0.50000 0.00000 0.50000 0.23400 0.22000
O10 0.33333 0.66667 0.49600 0.08000 0.08000
Wat1 0.33333 0.66667 0.23660 1.00000 0.05600
Wat2 0.96900 0.48470 0.33510 0.50000 0.03700