#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004461.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_9004461
loop_
_publ_author_name
'Selway, J. B.'
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Refinement of the crystal structure of burangaite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1515
_journal_page_last               1522
_journal_volume                  35
_journal_year                    1997
_chemical_formula_sum            'Al5 Fe H10 Na O24 P4'
_chemical_name_mineral           Burangaite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.88
_cell_angle_gamma                90
_cell_length_a                   25.099
_cell_length_b                   5.0491
_cell_length_c                   13.438
_cell_formula_units_Z            4
_cell_volume                     1591.127
_database_code_amcsd             0005534
_exptl_crystal_density_diffrn    3.054
_cod_original_formula_sum        'Na Al5 Fe P4 H10 O24'
_cod_database_code               9004461
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.00000 -0.14750 0.25000 ?
Al1 0.00000 0.00000 0.00000 ?
Fe2 0.25000 0.25000 0.00000 ?
Al3 0.15172 -0.01840 0.10937 ?
Al4 0.14090 -0.22430 0.35101 ?
P1 0.21594 0.26600 0.32744 ?
P2 0.08058 0.27520 0.39430 ?
H5 0.15300 0.39200 0.01800 0.05000
H8 0.14500 -0.42300 0.19500 0.05000
H11 0.07900 0.23100 0.13000 0.05000
H12a 0.00400 -0.45700 0.09800 0.05000
H12b 0.06300 -0.29000 0.13400 0.05000
O1 0.09188 0.05580 0.32560 ?
O2 0.07990 0.54430 0.34120 ?
O3 0.02109 0.22120 0.40130 ?
O4 0.12559 0.27960 0.50610 ?
O5 0.16661 0.21480 0.00850 ?
O6 0.20824 0.00370 0.37980 ?
O7 0.19596 -0.50270 0.38160 ?
O8 0.12955 -0.25020 0.20460 ?
O9 0.17616 0.25520 0.21050 ?
O10 0.22232 -0.18960 0.15740 ?
O11 0.07453 0.12700 0.06600 ?
O12 0.02132 -0.28220 0.10220 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005534
