#------------------------------------------------------------------------------
#$Date: 2016-12-23 04:07:27 +0100 (vie 23 de dic de 2016) $
#$Revision: 189336 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/48/1544846.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_1544846
loop_
_publ_author_name
'Akasaka, M.'
'Nagashima, M.'
'Makino, K.'
'Ohashi, H.'
_publ_section_title
;
 Distribution of Fe3+ in a synthetic (Ca,Na)2(Mg,Fe3+)Si2O7-melilite: 57Fe
 Mossbauer and X-ray Rietveld studies
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              229
_journal_page_last               236
_journal_volume                  100
_journal_year                    2005
_chemical_formula_sum            'Ca1.53 Fe0.49 Mg0.52 Na0.47 O7 Si1.99'
_chemical_name_common            '(Ca1.53 Na0.47)(Mg0.52Fe3+0.49)Si1.99O7'
_chemical_name_mineral           'synthetic melilite'
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8228(2)
_cell_length_b                   7.8228(2)
_cell_length_c                   5.0271(1)
_cell_volume                     307.639(13)
_cod_data_source_file            melilite.cif
_cod_data_source_block           melilite
_cod_original_formula_sum        'Ca1.53 Na0.47 Mg0.52 Fe0.49 Si1.99 O7'
_cod_database_code               1544846
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
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_B_iso_or_equiv
_atom_site_type_symbol
CaNa 0.7650 0.3351(4) 0.1649(4) 0.1865(9) Biso 2.300000 Ca
CaNa 0.2350 0.3351(4) 0.1649(4) 0.1865(9) Biso 2.300000 Na
MgFe 0.5150 0.000000 0.000000 0.000000 Biso 2.000000 Mg
MgFe 0.4850 0.000000 0.000000 0.000000 Biso 2.000000 Fe
Si 1.0 0.1374(4) 0.3626(4) 0.9386(7) Biso 1.900000 Si
O1 1.0 0.500000 0.000000 0.173(2) Biso 3.300000 O
O2 1.0 0.1468(9) 0.3532(9) 0.2500(10) Biso 3.300000 O
O3 1.0 0.0801(7) 0.1865(9) 0.7980(10) Biso 3.000000 O
