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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/99/1529985.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_1529985
loop_
_publ_author_name
'Ghose, S.'
'Marezio, M.'
'Hewat, A.W.'
_publ_section_title
;
 A neutron powder diffraction study of the crystal and magnetic structures
 of Ilvaite from 305K to 5K a mixed valence iron silicate with an
 electronic transition
;
_journal_name_full               'Physics and Chemistry of Minerals (Germany)'
_journal_page_first              67
_journal_page_last               74
_journal_volume                  11
_journal_year                    1984
_chemical_formula_sum            'Ca Fe2.83 H O9 Si2'
_chemical_name_systematic        'Ca Fe2.83 (H Si2 O9)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.231
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.023
_cell_length_b                   8.7994
_cell_length_c                   5.8422
_cell_volume                     669.479
_citation_journal_id_ASTM        PCMIDU
_cod_data_source_file            Ghose_PCMIDU_1984_1040.cif
_cod_data_source_block           H1Ca1Fe2.83O9Si2
_cod_original_cell_volume        669.4791
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'H1 Ca1 Fe2.83 O9 Si2'
_cod_database_code               1529985
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
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
Fe1 Fe+2 0.8888 0.0553 0.0088 0.98 0.0
Si2 Si+4 0.6784 0.23 0.254 1 0.0
Ca1 Ca+2 0.8128 0.3693 0.7364 1 0.0
Fe2 Fe+2 0.8889 0.0471 0.492 0.95 0.0
O4 O-2 0.5853 0.1028 0.2606 1 0.0
O6 O-2 0.7781 0.1087 0.2586 1 0.0
O2 O-2 0.938 0.273 0.0139 1 0.0
O9 O-2 0.7956 0.1047 0.738 1 0.0
H1 H+1 0.7375 0.0605 0.7412 1 0.0
Si1 Si+4 0.9623 0.3662 0.2261 1 0.0
O7 O-2 0.6676 0.3307 0.0167 1 0.0
O5 O-2 0.6006 0.0248 0.7525 1 0.0
Fe3 Fe+2 0.9413 0.7426 0.2437 0.9 0.0
O3 O-2 0.9343 0.275 0.4863 1 0.0
O8 O-2 0.6726 0.3334 0.477 1 0.0
O1 O-2 0.0098 0.0291 0.7319 1 0.0
