#------------------------------------------------------------------------------
#$Date: 2023-10-13 10:32:12 +0300 (Fri, 13 Oct 2023) $
#$Revision: 286959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570107.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570107
loop_
_publ_author_name
'Nishio-Hamane, D.'
'Yajima, T.'
'Ikari, I.'
'Ohki, Y.'
'Hori, H.'
'Ohara, Y.'
_publ_section_title
;
 Kiryuite and gunmaite, two new minerals from Tsukubara, Kiryu City, Gunma
 Prefecture, Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              1
_journal_page_last               12
_journal_paper_doi               10.2465/jmps.230605
_journal_volume                  118:019
_journal_year                    2023
_chemical_formula_sum
'Al9.82 Ba0.68 Ca0.01 F16.21 H9.79 Mg0.74 Na1.72 O25.79 P3.99 Sr2.02'
_chemical_name_common
(Na1.72Sr0.70Mg0.56Ca0.01)(Sr1.32Ba0.68)(Al9.82Mg0.18)P3.99O16F16.21(OH)9.79
_chemical_name_mineral           gunmaite
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            3
_cell_length_a                   6.9972(2)
_cell_length_b                   6.9972(2)
_cell_length_c                   50.270(2)
_cell_volume                     2131.51(12)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            gunmaite.cif
_cod_data_source_block           gunmaite
_cod_original_cell_volume        2131.51
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'Na1.72 Sr2.02 Mg0.74 Ca0.01 Ba0.68 Al9.82 P3.99 O25.79 F16.21 H9.79'
_cod_database_code               1570107
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -y,x-y,z
4 y,-x+y,-z
5 -x+y,-x,z
6 x-y,x,-z
7 y,x,-z
8 -y,-x,z
9 x-y,-y,-z
10 -x+y,y,z
11 -x,-x+y,-z
12 x,x-y,z
13 x+2/3,y+1/3,z+1/3
14 -x+2/3,-y+1/3,-z+1/3
15 -y+2/3,x-y+1/3,z+1/3
16 y+2/3,-x+y+1/3,-z+1/3
17 -x+y+2/3,-x+1/3,z+1/3
18 x-y+2/3,x+1/3,-z+1/3
19 y+2/3,x+1/3,-z+1/3
20 -y+2/3,-x+1/3,z+1/3
21 x-y+2/3,-y+1/3,-z+1/3
22 -x+y+2/3,y+1/3,z+1/3
23 -x+2/3,-x+y+1/3,-z+1/3
24 x+2/3,x-y+1/3,z+1/3
25 x+1/3,y+2/3,z+2/3
26 -x+1/3,-y+2/3,-z+2/3
27 -y+1/3,x-y+2/3,z+2/3
28 y+1/3,-x+y+2/3,-z+2/3
29 -x+y+1/3,-x+2/3,z+2/3
30 x-y+1/3,x+2/3,-z+2/3
31 y+1/3,x+2/3,-z+2/3
32 -y+1/3,-x+2/3,z+2/3
33 x-y+1/3,-y+2/3,-z+2/3
34 -x+y+1/3,y+2/3,z+2/3
35 -x+1/3,-x+y+2/3,-z+2/3
36 x+1/3,x-y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Na1Na 0.55 0.500000 0.000000 0.000000 Uiso 0.0468(14) Na
Na1Sr 0.23 0.500000 0.000000 0.000000 Uiso 0.0468(14) Sr
Na1Mg 0.19 0.500000 0.000000 0.000000 Uiso 0.0468(14) Mg
Sr1Sr 0.66 0.666667 0.333333 0.22197(3) Uiso 0.0166(6) Sr
Sr1Ba 0.34 0.666667 0.333333 0.22197(3) Uiso 0.0166(6) Ba
Al1 1.0 0.333333 0.166667 0.166667 Uiso 0.0105(10) Al
Al2 1.0 0.666667 0.333333 0.333333 Uiso 0.0162(18) Al
Al3 1.0 0.4986(3) 0.5014(3) 0.27617(6) Uiso 0.0140(8) Al
P1 1.0 0.000000 0.000000 0.21147(10) Uiso 0.0120(10) P
P2 1.0 0.333333 0.666667 0.22925(11) Uiso 0.0182(12) P
O1 1.0 0.333333 0.666667 0.1997(2) Uiso 0.0083(7) O
O2 1.0 0.2425(11) 0.1213(6) 0.20168(14) Uiso 0.0083(7) O
O3 1.0 0.4525(6) 0.5475(6) 0.24048(14) Uiso 0.0083(7) O
O4 1.0 0.000000 0.000000 0.2430(2) Uiso 0.0083(7) O
O5 1.0 0.5430(7) 0.0860(13) 0.17695(15) Uiso 0.0083(7) O
O6 1.0 0.3910(12) 0.1955(6) 0.26750(14) Uiso 0.0083(7) O
F1 1.0 0.5362(5) 0.4638(5) 0.31174(11) Uiso 0.0083(7) F
F2 1.0 0.5708(9) 0.7854(5) 0.28398(12) Uiso 0.0083(7) F
F3 1.0 0.666667 0.333333 0.01752(19) Uiso 0.0083(7) F
H1o5 1.0 0.496486 -0.007028 0.188795 Uiso 0.99 H
H1o6 1.0 0.278524 0.139262 0.258439 Uiso 0.99 H
