#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/26/9002637.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_9002637
loop_
_publ_author_name
'Yang, H.'
'Konzett, J.'
'Prewitt, C. T.'
_publ_section_title
;Crystal structure of a new (21)-clinopyribole synthesized at high temperature
 and pressure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1261
_journal_page_last               1266
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum
'Al1.22 Ca1.52 H2 K1.1 Mg5.84 Na2.32 O36 Si12'
_chemical_name_mineral           Clinopyribole
_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                 106.25
_cell_angle_gamma                90
_cell_length_a                   9.8390
_cell_length_b                   26.6471
_cell_length_c                   5.2665
_cell_formula_units_Z            2
_cell_volume                     1325.613
_exptl_crystal_density_diffrn    3.124
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-17
;
_cod_original_formula_sum
'Mg5.84 Al1.22 Ca1.52 Na2.32 Si12 O36 K1.1 H2'
_cod_database_code               9002637
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
MgS1 Mg 0.50000 0.21880 0.50000 0.44000 ?
AlS1 Al 0.50000 0.21880 0.50000 0.56000 ?
CaS2 Ca 0.50000 0.34820 0.50000 0.55000 ?
NaS2 Na 0.50000 0.34820 0.50000 0.45000 ?
SiS Si 0.78170 0.28000 0.47740 1.00000 ?
OS1 O 0.61100 0.27510 0.38200 1.00000 ?
OS2 O 0.85270 0.33300 0.56530 1.00000 ?
OS3 O 0.84600 0.24380 0.74300 1.00000 ?
MgD1 Mg 0.00000 0.43980 0.00000 1.00000 ?
MgD2 Mg 0.00000 0.12050 0.00000 0.95000 ?
AlD2 Al 0.00000 0.12050 0.00000 0.05000 ?
MgD3 Mg 0.00000 0.00000 0.00000 1.00000 ?
CaD4 Ca 0.00000 0.31320 0.00000 0.21000 ?
NaD4 Na 0.00000 0.31320 0.00000 0.71000 ?
KD4 K 0.00000 0.31320 0.00000 0.05000 ?
Mg4 Mg 0.00000 0.31320 0.00000 0.03000 ?
SiD1 Si -0.27920 0.05790 0.02410 1.00000 ?
SiD2 Si 0.28980 0.11680 0.48030 1.00000 ?
OD1 O -0.11030 0.05840 0.10850 1.00000 ?
OD2 O 0.11940 0.11600 0.39190 1.00000 ?
OD3 O 0.10920 0.00000 0.39370 1.00000 ?
OD4 O 0.36900 0.16870 0.55540 1.00000 ?
OD5 O 0.34860 0.08600 0.25650 1.00000 ?
OD6 O -0.65540 0.08090 -0.24980 1.00000 ?
OD7 O -0.33660 0.00000 -0.02000 1.00000 ?
KAD K 0.50000 0.00000 0.50000 1.00000 ?
HD H 0.20000 0.00000 0.46100 1.00000 0.02660
_database_code_amcsd 0002726
