#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009485.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_9009485
loop_
_publ_author_name
'Ercit, T. S.'
_publ_section_title
;
 Caryinite revisited
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              721
_journal_page_last               727
_journal_paper_doi               10.1180/minmag.1993.057.389.16
_journal_volume                  57
_journal_year                    1993
_chemical_compound_source        'Langban, Sweden'
_chemical_formula_sum
'As2.892 Ca1.91 Mg0.56 Mn1.77 Na1.376 O12 P0.09 Pb0.384 V0.018'
_chemical_name_mineral           Caryinite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.97
_cell_angle_gamma                90
_cell_length_a                   6.855
_cell_length_b                   13.147
_cell_length_c                   11.479
_cell_volume                     1021.866
_database_code_amcsd             0014503
_exptl_crystal_density_diffrn    4.621
_cod_original_formula_sum
'Ca1.91 Na1.376 Pb.384 Mn1.77 Mg.56 (As2.892 P.09 V.018) O12'
_cod_database_code               9009485
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,-y,z
+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NaX2 0.02440 0.02820 0.02660 0.00000 0.00910 0.00000
PbX2 0.02440 0.02820 0.02660 0.00000 0.00910 0.00000
CaM1 0.02020 0.01490 0.01650 0.00000 0.00110 0.00000
MnM1 0.02020 0.01490 0.01650 0.00000 0.00110 0.00000
MnM2 0.01580 0.01780 0.01760 0.00080 0.00300 -0.00130
MgM2 0.01580 0.01780 0.01760 0.00080 0.00300 -0.00130
As1 0.01620 0.01630 0.01690 0.00000 0.00670 0.00000
P1 0.01620 0.01630 0.01690 0.00000 0.00670 0.00000
V1 0.01620 0.01630 0.01690 0.00000 0.00670 0.00000
As2 0.01520 0.01620 0.01710 0.00040 0.00590 -3.00000
P2 0.01520 0.01620 0.01710 0.00040 0.00590 -3.00000
V2 0.01520 0.01620 0.01710 0.00040 0.00590 -3.00000
O1 0.01890 0.03450 0.01960 0.00040 0.00780 -0.01050
O3 0.01690 0.01930 0.02850 -0.00460 0.00990 -0.00080
O4 0.02730 0.02570 0.01910 -0.00160 0.00550 0.00070
O5 0.01590 0.02350 0.02630 0.00000 0.00740 0.00050
O6 0.02480 0.01720 0.02480 0.00240 0.00650 -0.00010
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
CaX1 0.02680 0.00230 0.51370 0.62000 0.01700
NaX1 0.02680 0.00230 0.51370 0.38000 0.01700
NaX2 0.25000 0.02460 0.00000 0.61600 0.02580
PbX2 0.25000 0.02460 0.00000 0.38400 0.02580
CaM1 0.25000 0.73500 0.00000 0.67000 0.01740
MnM1 0.25000 0.73500 0.00000 0.33000 0.01740
MnM2 0.08490 0.15750 0.22290 0.72000 0.01700
MgM2 0.08490 0.15750 0.22290 0.28000 0.01700
As1 0.25000 0.28360 0.00000 0.96400 0.01600
P1 0.25000 0.28360 0.00000 0.03000 0.01600
V1 0.25000 0.28360 0.00000 0.00600 0.01600
As2 0.10590 0.89060 0.23420 0.96400 0.01580
P2 0.10590 0.89060 0.23420 0.03000 0.01580
V2 0.10590 0.89060 0.23420 0.00600 0.01580
O1 0.07750 0.20830 0.04350 1.00000 0.02380
O2 0.15910 0.12720 0.40190 0.62000 0.02000
O2* 0.10760 0.14010 0.40270 0.38000 0.02000
O3 0.27450 0.83260 0.16440 1.00000 0.02090
O4 0.19020 0.90760 0.37860 1.00000 0.02380
O5 0.10190 0.32080 0.27730 1.00000 0.02140
O6 0.05200 0.00210 0.16350 1.00000 0.02200