#------------------------------------------------------------------------------
#$Date: 2015-10-12 18:27:19 +0300 (Mon, 12 Oct 2015) $
#$Revision: 166047 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/77/1537733.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_1537733
loop_
_publ_author_name
'Clark, J.R.'
'Ross, M.'
'Appleman, D.E.'
_publ_section_title
;
 Crystal chemistry of a lunar pigeonite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              888
_journal_page_last               906
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum
'Al0.06 Ca0.16 Fe0.72 Mg1.05 O6 Si1.98 Ti0.03'
_chemical_name_systematic
;
(Mg1.05 Ca0.16 Fe0.72 Al0.04 Ti0.03) ((Si1.98 Al.02) O6)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.71
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.678
_cell_length_b                   8.905
_cell_length_c                   5.227
_cell_volume                     426.671
_citation_journal_id_ASTM        AMMIAY
_cod_data_source_file            Clark_AMMIAY_1971_1541.cif
_cod_data_source_block           Al0.06Ca0.16Fe0.72Mg1.05O6Si1.98Ti0.03
_cod_original_cell_volume        426.6707
_cod_database_code               1537733
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
O2 O-2 0.3739 0.8362 0.1332 1 0.0
Ca1 Ca+2 0.256 0.0187 0.2269 0.16 0.0
O5 O-2 0.1039 0.2659 0.5852 1 0.0
Si2 Si+4 0.5508 0.8377 0.2367 0.99 0.0
Fe2 Fe+2 0.256 0.0187 0.2269 0.57 0.0
O6 O-2 0.6041 0.7079 0.4752 1 0.0
O3 O-2 0.1216 0.4991 0.338 1 0.0
O1 O-2 0.8678 0.3377 0.1708 1 0.0
Fe1 Fe+2 0.2503 0.6538 0.2283 0.15 0.0
O4 O-2 0.6307 0.9875 0.3771 1 0.0
Mg2 Mg+2 0.256 0.0187 0.2269 0.27 0.0
Al3 Al+3 0.5508 0.8377 0.2367 0.01 0.0
Al2 Al+3 0.0431 0.3408 0.2794 0.01 0.0
Al1 Al+3 0.2503 0.6538 0.2283 0.04 0.0
Ti1 Ti+4 0.2503 0.6538 0.2283 0.03 0.0
Mg1 Mg+2 0.2503 0.6538 0.2283 0.78 0.0
Si1 Si+4 0.0431 0.3408 0.2794 0.99 0.0
