#------------------------------------------------------------------------------
#$Date: 2016-02-13 19:28:24 +0000 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/28/1532801.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_1532801
loop_
_publ_author_name
'Oberti, R.'
'Boiocchi, M.'
'Smith, D.C.'
_publ_section_title
;
 Fluoronyboeite from Jianchang (Su-Lu, China) and nyboeite from Nyboe
 (Nordfjord, Norway): a petrological and crystal-chemical comparisonof
 these two high-pressure amphiboles
;
_journal_name_full               'Mineralogical Magazine (1969-)'
_journal_page_first              769
_journal_page_last               782
_journal_volume                  67
_journal_year                    2003
_chemical_formula_sum
'Al2.15 Ca0.35 Fe0.61 H2 K0.03 Mg2.99 Na2.44 Ni0.01 O24 Si7.22 Ti0.02'
_chemical_name_systematic
;
(Na0.79 K0.03) (Na1.65 Ca0.35) (Fe0.61 Mg2.99 Ni0.01 Al1.37 Ti0.02) ((Si7.22 
Al0.78) O22 (O H)2)
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.11
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.665
_cell_length_b                   17.752
_cell_length_c                   5.303
_cell_volume                     882.401
_citation_journal_id_ASTM        MNLMBB
_cod_data_source_file            Oberti_MNLMBB_2003_861.cif
_cod_data_source_block
H2Al2.15Ca0.35Fe0.61K0.03Mg2.99Na2.44Ni0.01O24Si7.22Ti0.02
_cod_original_cell_volume        882.4014
_cod_original_formula_sum
;
H2 Al2.15 Ca0.35 Fe0.61 K0.03 Mg2.99 Na2.44 Ni0.01 O24 Si7.22 Ti0.02
;
_cod_database_code               1532801
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-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
Fe2 Fe+3 0 0.1796 0 0.1 0.0
K2 K+1 0.0403 0.5 0.0987 0.012 0.0
H1 H+1 0.188 0 0.745 1 0.0
Si2 Si+4 0.2913 0.1737 0.8106 1 0.0
O3 O-2 0.1109 0 0.7069 1 0.0
K1 K+1 0 0.5 0 0.006 0.0
Fe1 Fe+2 0 0.0902 0.5 0.1 0.0
Mg1 Mg+2 0 0.0902 0.5 0.9 0.0
O6 O-2 0.3417 0.1197 0.5945 1 0.0
O1 O-2 0.1072 0.092 0.2089 1 0.0
Na1 Na+1 0 0.2782 0.5 0.825 0.0
O4 O-2 0.3676 0.2528 0.8011 1 0.0
Fe3 Fe+2 0 0 0 0.21 0.0
Na2 Na+1 0 0.5 0 0.172 0.0
Na3 Na+1 0 0.4718 0 0.309 0.0
Mg2 Mg+2 0 0.1796 0 0.2 0.0
O5 O-2 0.3541 0.1344 0.0955 1 0.0
O7 O-2 0.3368 0 0.2892 1 0.0
Ca1 Ca+2 0 0.2782 0.5 0.175 0.0
Ni1 Ni+2 0 0.1796 0 0.005 0.0
Mg3 Mg+2 0 0 0 0.79 0.0
Si1 Si+4 0.2816 0.0872 0.2973 0.805 0.0
Al1 Al+3 0.2816 0.0872 0.2973 0.195 0.0
Al2 Al+3 0 0.1796 0 0.685 0.0
O2 O-2 0.118 0.1724 0.7446 1 0.0
Ti1 Ti+4 0 0.1796 0 0.01 0.0