#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004193.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_9004193
loop_
_publ_author_name
'Hawthorne, F. C.'
'Grice, J. D.'
_publ_section_title
;
 The crystal structure of ehrleite, a tetrahedral sheet structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              767
_journal_page_last               774
_journal_volume                  25
_journal_year                    1987
_chemical_formula_sum            'Be Ca2 H9 O16 P3 Zn'
_chemical_name_mineral           Ehrleite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.3
_cell_angle_beta                 102.1
_cell_angle_gamma                82.7
_cell_length_a                   7.130
_cell_length_b                   7.430
_cell_length_c                   12.479
_cell_volume                     640.363
_exptl_crystal_density_diffrn    2.658
_[local]_cod_chemical_formula_sum_orig 'Ca2 Zn P3 Be O16 H9'
_cod_database_code               9004193
_amcsd_database_code             AMCSD#0005178
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_U_iso_or_equiv
Ca1 0.27460 0.00090 0.55200 1.00000 0.01000
Ca2 0.01900 0.95480 0.20760 1.00000 0.01470
Zn 0.14240 0.46300 0.18200 1.00000 0.01290
P1 0.05420 0.28100 0.37900 1.00000 0.00790
P2 0.35870 0.69430 0.37730 1.00000 0.00830
P3 0.24540 0.36980 -0.04030 0.89000 0.00810
P4 0.14200 0.36600 0.81500 0.11000 0.00810
Be 0.26750 0.49920 0.54920 1.00000 0.00800
O1 -0.00470 0.09510 0.39180 1.00000 0.01120
O2 0.13670 0.26170 0.27130 1.00000 0.01240
O3 0.21870 0.31390 0.48000 1.00000 0.01450
O4 -0.10940 0.43550 0.37230 1.00000 0.01200
O5 0.41840 0.88600 0.39270 1.00000 0.01330
O6 0.26430 0.67080 0.47510 1.00000 0.01340
O7 0.20980 0.68330 0.27050 1.00000 0.01440
O8 0.52640 0.54400 0.36870 1.00000 0.01250
O9 0.32120 0.42610 0.08070 1.00000 0.01710
O-H10 0.43260 0.32770 -0.09410 1.00000 0.01550
O11 0.14670 0.20130 -0.05520 1.00000 0.02000
O12 0.12240 0.52770 -0.09930 1.00000 0.01460
Wat13 0.45630 -0.18170 0.69810 1.00000 0.01640
Wat14 0.19860 0.20790 0.70540 1.00000 0.01410
Wat15 -0.25120 0.16240 0.13740 1.00000 0.02320
Wat16 0.26610 0.97490 0.11040 1.00000 0.02930