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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007509.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_9007509
loop_
_publ_author_name
'Galli, E.'
'Alberti, A.'
_publ_section_title
;
 On the crystal structure of pumpellyite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2276
_journal_page_last               2281
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'Al2.71 Ca1.9 Fe0.15 H3 Mg0.45 O14 Si2.79'
_chemical_name_mineral           Pumpellyite-(Mg)
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-A 2y'
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.12
_cell_angle_gamma                90
_cell_length_a                   8.83
_cell_length_b                   5.9
_cell_length_c                   19.17
_cell_volume                     990.998
_exptl_crystal_density_diffrn    3.177
_[local]_cod_chemical_formula_sum_orig
'Al2.71 Mg.45 Fe.15 Ca1.9 Si2.79 O14 H3'
_cod_database_code               9007509
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
x,-y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2-y,1/2-z
-x,y,-z
-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
_atom_site_U_iso_or_equiv
Al 0.50000 0.25000 0.25000 0.50000 0.00722
Mg 0.50000 0.25000 0.25000 0.35000 0.00722
Fe 0.50000 0.25000 0.25000 0.15000 0.00722
Ca1 0.25020 0.50000 0.33950 0.95000 0.00443
Mg1 0.25020 0.50000 0.33950 0.05000 0.00443
Ca2 0.18950 0.50000 0.15500 0.95000 0.01203
Mg2 0.18950 0.50000 0.15500 0.05000 0.01203
Si1 0.04840 0.00000 0.09070 0.93000 0.00418
Al1 0.04840 0.00000 0.09070 0.07000 0.00418
Si2 0.16740 0.00000 0.24820 0.93000 0.00481
Al2 0.16740 0.00000 0.24820 0.07000 0.00481
Si3 0.46610 0.00000 0.40210 0.93000 0.00139
Al3 0.46610 0.00000 0.40210 0.07000 0.00139
Al 0.25410 0.24540 0.49640 1.00000 0.00101
O1 0.13600 0.22180 0.06850 1.00000 0.00709
O2 0.26740 0.23180 0.24440 1.00000 0.01089
O3 0.36840 0.22200 0.42090 1.00000 0.00735
O4 0.13040 0.50000 0.44480 1.00000 0.00342
O-H5 0.12830 0.00000 0.45580 1.00000 0.00481
O6 0.36950 0.50000 0.04450 1.00000 0.00469
O-H7 0.36650 0.00000 0.03380 1.00000 0.00089
O8 0.03760 0.00000 0.17790 1.00000 0.00393
O9 0.47460 0.50000 0.17640 1.00000 0.00507
O10 0.06670 0.00000 0.31520 1.00000 0.00507
O-H11 0.49920 0.50000 0.31290 1.00000 0.00304
_journal_paper_doi 10.1107/S0567740869005565