#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000977.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_9000977
loop_
_publ_author_name
'Yoshiasa, A.'
'Matsumoto, T.'
_publ_section_title
;
 Crystal structure refinement and crystal chemistry of pumpellyite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1011
_journal_page_last               1019
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum            'Al2.8 Ca2 Fe0.2 H4 O14 Si3'
_chemical_name_mineral           Pumpellyite-(Al)
_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                 97.41
_cell_angle_gamma                90
_cell_length_a                   8.812
_cell_length_b                   5.895
_cell_length_c                   19.116
_cell_formula_units_Z            4
_cell_volume                     984.721
_database_code_amcsd             0000999
_exptl_crystal_density_diffrn    3.232
_cod_original_formula_sum        'Ca2 Al2.8 Fe.2 Si3 O14 H4'
_cod_database_code               9000977
loop_
_space_group_symop_operation_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
Ca1 0.25033 0.50000 0.33962 1.00000 ?
Ca2 0.19044 0.50000 0.15453 1.00000 ?
AlM2 0.50000 0.25000 0.25000 0.80000 ?
FeM2 0.50000 0.25000 0.25000 0.20000 ?
AlM1 0.25469 0.24585 0.49589 1.00000 ?
Si1 0.05055 0.00000 0.08966 1.00000 ?
Si2 0.16539 0.00000 0.24764 1.00000 ?
Si3 0.46524 0.00000 0.40323 1.00000 ?
O1 0.13767 0.22615 0.07086 1.00000 ?
O2 0.26532 0.23090 0.24597 1.00000 ?
O3 0.36694 0.22415 0.41795 1.00000 ?
O4 0.13068 0.50000 0.44515 1.00000 ?
O5 0.13328 0.00000 0.45815 1.00000 ?
O6 0.36919 0.50000 0.04487 1.00000 ?
O7 0.36712 0.00000 0.03267 1.00000 ?
O8 0.03611 0.00000 0.17546 1.00000 ?
O9 0.47856 0.50000 0.17585 1.00000 ?
O10 0.06645 0.00000 0.31367 1.00000 ?
O11 0.50216 0.50000 0.31488 1.00000 ?
H5 0.06900 0.00000 0.46600 1.00000 0.01393
H7 0.44400 0.00000 0.04500 1.00000 0.00380
H10 0.09200 0.00000 0.34300 1.00000 0.06839
H11 0.44300 0.00000 0.15500 1.00000 0.03800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000999
