#------------------------------------------------------------------------------
#$Date: 2020-12-26 04:05:31 +0200 (Sat, 26 Dec 2020) $
#$Revision: 260157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559872.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_1559872
loop_
_publ_author_name
'Kanzaki, M.'
_publ_section_title
;
 CO2 distribution in CO2-rich melanophlogite from Fortunillo, Tuscany,
 Italy : treated at 500 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              471
_journal_page_last               478
_journal_paper_doi               10.2465/jmps.200611
_journal_volume                  115
_journal_year                    2020
_chemical_formula_sum            'C8 O108 Si46'
_chemical_name_common
'CO2-rich melanophlogite treated at 500 C 5 min'
_chemical_name_mineral
'CO2-rich melanophlogite treated at 500 C 5 min'
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   13.3849(3)
_cell_length_b                   13.3849(3)
_cell_length_c                   13.3849(3)
_cell_volume                     2397.98(9)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            CO2-melano-500C.cif
_cod_data_source_block           CO2-melano-500C-heated
_cod_original_cell_volume        2397.979095
_cod_original_formula_sum        'Si46 O108 C8'
_cod_database_code               1559872
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x,-y,z
4 x,y,-z
5 -x,y,-z
6 x,-y,z
7 x,-y,-z
8 -x,y,z
9 z,x,y
10 -z,-x,-y
11 z,-x,-y
12 -z,x,y
13 -z,-x,y
14 z,x,-y
15 -z,x,-y
16 z,-x,y
17 y,z,x
18 -y,-z,-x
19 -y,z,-x
20 y,-z,x
21 y,-z,-x
22 -y,z,x
23 -y,-z,x
24 y,z,-x
25 y+1/2,x+1/2,-z+1/2
26 -y+1/2,-x+1/2,z+1/2
27 -y+1/2,-x+1/2,-z+1/2
28 y+1/2,x+1/2,z+1/2
29 y+1/2,-x+1/2,z+1/2
30 -y+1/2,x+1/2,-z+1/2
31 -y+1/2,x+1/2,z+1/2
32 y+1/2,-x+1/2,-z+1/2
33 x+1/2,z+1/2,-y+1/2
34 -x+1/2,-z+1/2,y+1/2
35 -x+1/2,z+1/2,y+1/2
36 x+1/2,-z+1/2,-y+1/2
37 -x+1/2,-z+1/2,-y+1/2
38 x+1/2,z+1/2,y+1/2
39 x+1/2,-z+1/2,y+1/2
40 -x+1/2,z+1/2,-y+1/2
41 z+1/2,y+1/2,-x+1/2
42 -z+1/2,-y+1/2,x+1/2
43 z+1/2,-y+1/2,x+1/2
44 -z+1/2,y+1/2,-x+1/2
45 -z+1/2,y+1/2,x+1/2
46 z+1/2,-y+1/2,-x+1/2
47 -z+1/2,-y+1/2,-x+1/2
48 z+1/2,y+1/2,x+1/2
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
Si1 1.0 0.000000 0.31038(9) 0.11429(8) Uani 0.0240(4) Si
Si2 1.0 0.18215(7) 0.18215(7) 0.18215(7) Uani 0.0256(4) Si
Si3 1.0 0.250000 0.000000 0.500000 Uani 0.0176(7) Si
O1 1.0 0.09666(10) 0.24965(11) 0.13703(12) Uani 0.0573(7) O
O2 1.0 0.000000 0.40456(12) 0.18398(15) Uani 0.0700(10) O
O3 1.0 0.3465(2) 0.000000 0.000000 Uani 0.0152(8) O
O4 1.0 0.250000 0.250000 0.250000 Uani 0.064(2) O
M12 0.568(11) 0.000000 0.000000 0.000000 Uani 0.91(3) C
M14 0.790(6) 0.000000 0.250000 0.500000 Uani 0.688(9) C
