#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000482.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_9000482
loop_
_publ_author_name
'Meagher, E. P.'
_publ_section_title
;
 The atomic arrangement of pellyite: Ba2Ca(Fe,Mg)2Si6O17
;
_journal_name_full               'American Mineralogist'
_journal_page_first              67
_journal_page_last               73
_journal_volume                  61
_journal_year                    1976
_chemical_formula_sum
'Al0.2 Ba2 Ca Fe1.48 Mg0.22 Mn0.18 O17 Si5.8 Zn0.12'
_chemical_name_mineral           Pellyite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.677
_cell_length_b                   7.15
_cell_length_c                   14.209
_cell_formula_units_Z            4
_cell_volume                     1592.695
_database_code_amcsd             0000493
_exptl_crystal_density_diffrn    3.590
_cod_original_formula_sum
'Ba2 (Fe1.48 Mg.22 Mn.18 Zn.12) Al.2 Si5.8 Ca O17'
_cod_database_code               9000482
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
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_occupancy
Ba 0.13740 0.33260 0.25000 1.00000
Fe 0.29220 0.00000 0.00000 0.74000
Mg 0.29220 0.00000 0.00000 0.11000
Mn 0.29220 0.00000 0.00000 0.09000
Zn 0.29220 0.00000 0.00000 0.06000
Al1 0.34770 0.29820 0.14130 0.05000
Si1 0.34770 0.29820 0.14130 0.95000
Si2 0.00000 0.06120 0.10800 1.00000
Ca 0.50000 0.00000 0.00000 1.00000
O1 0.00000 0.00000 0.00000 1.00000
O2 0.38530 0.13030 0.07980 1.00000
O3 0.08670 -0.02640 0.15210 1.00000
O4 0.25590 0.36900 0.10790 1.00000
O5 0.33300 0.21890 0.25000 1.00000
O6 0.00000 0.28040 0.12860 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000493
