#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001252.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_9001252
loop_
_publ_author_name
'Rouse R C'
'Peacor D R'
'Merlino S'
_publ_section_title
;
 Crystal structure of pahasapaite, a beryllophosphate mineral with a distorted
 zeolite rho framework
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1195
_journal_page_last               1202
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Be6 Ca1.374 H34 K0.3 Li2.9 Na0.048 O33.5 P6'
_[local]_cod_chemical_formula_sum_orig
'Ca1.374 Li2.9 K.3 Na.048 P6 Be6 O33.5 H34'
_chemical_name_mineral           Pahasapaite
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.781
_cell_length_b                   13.781
_cell_length_c                   13.781
_cell_volume                     2617.232
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-z,-x,y
1/2-z,1/2-x,1/2+y
-z,x,-y
1/2-z,1/2+x,1/2-y
z,-x,-y
1/2+z,1/2-x,1/2-y
z,x,y
1/2+z,1/2+x,1/2+y
y,-z,-x
1/2+y,1/2-z,1/2-x
-y,-z,x
1/2-y,1/2-z,1/2+x
-y,z,-x
1/2-y,1/2+z,1/2-x
y,z,x
1/2+y,1/2+z,1/2+x
-x,y,-z
1/2-x,1/2+y,1/2-z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 0.36150 0.03570 0.03010 0.22900
Li1 0.36150 0.03570 0.03010 0.15000
K1 0.36150 0.03570 0.03010 0.05000
Na1 0.36150 0.03570 0.03010 0.00800
Li2 0.30130 0.30130 0.30130 1.00000
P 0.27710 0.12400 0.42240 1.00000
Be 0.42070 0.12100 0.26750 1.00000
O1 0.22460 0.21780 0.39140 1.00000
O2 0.37810 0.12450 0.37660 1.00000
O3 0.37910 0.03290 0.20410 1.00000
O4 0.21600 0.03830 0.38890 1.00000
Wat1 0.38510 0.38510 0.38510 1.00000
Wat2 0.47680 0.00000 0.00000 0.50000
Wat3 0.21710 0.10950 0.07140 0.50000
Wat4 0.24590 0.07650 0.05040 0.50000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.05700 0.04200 0.04000 -0.01200 -0.01500 0.01300
Li1 0.05700 0.04200 0.04000 -0.01200 -0.01500 0.01300
K1 0.05700 0.04200 0.04000 -0.01200 -0.01500 0.01300
Na1 0.05700 0.04200 0.04000 -0.01200 -0.01500 0.01300
Li2 0.02400 0.02400 0.02400 0.00200 0.00200 0.00200
P 0.00900 0.00800 0.01000 0.00000 0.00300 0.00000
Be 0.01200 0.00600 0.01100 0.00000 0.00700 0.00000
O1 0.01000 0.01000 0.01600 -0.00200 0.00100 0.00100
O2 0.01200 0.02000 0.01200 0.00300 0.00200 0.00100
O3 0.01600 0.01300 0.01600 0.00100 -0.00400 -0.00100
O4 0.01800 0.01000 0.01600 -0.00100 -0.00400 0.00100
Wat1 0.03900 0.03900 0.03900 -0.00800 -0.00800 -0.00800
Wat2 0.01500 0.03900 0.01000 0.00000 0.00000 0.02300
Wat3 0.03200 0.06900 0.05100 0.00600 0.01900 0.00700
Wat4 0.05800 0.09300 0.09900 0.02600 0.04600 0.03500