#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014906.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9014906
loop_
_publ_author_name
'Leverett, P.'
'Williams, P. A.'
'Hibbs, D. E.'
_publ_section_title
;
 Ca-Mg-Fe-rich rhodonite from the Morro da Mina mine, Conselheiro Lafaiete,
 Minas Gerais, Brazil
;
_journal_name_full               'The Mineralogical Record'
_journal_page_first              125
_journal_page_last               130
_journal_volume                  39
_journal_year                    2008
_chemical_compound_source
'the Morro da Mina mine, Conselheiro Lafaiete, Minas Gerais, Brazil'
_chemical_formula_sum            'Ca0.51 Fe0.33 Mg0.35 Mn3.81 O15 Si5'
_chemical_name_mineral           Rhodonite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.49
_cell_angle_beta                 92.49
_cell_angle_gamma                94.01
_cell_length_a                   6.6818
_cell_length_b                   7.6330
_cell_length_c                   11.795
_cell_formula_units_Z            2
_cell_volume                     577.092
_database_code_amcsd             0018494
_exptl_crystal_density_diffrn    3.666
_cod_original_formula_sum        'Mn3.81 Mg.35 Fe.33 Ca.51 Si5 O15'
_cod_database_code               9014906
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mn1 0.12599 0.31643 0.44484 0.88000 0.00626
Mg1 0.12599 0.31643 0.44484 0.05000 0.00626
Fe1 0.12599 0.31643 0.44484 0.07000 0.00626
Mn2 -0.03020 0.88219 0.85207 0.89000 0.00600
Mg2 -0.03020 0.88219 0.85207 0.04000 0.00600
Fe2 -0.03020 0.88219 0.85207 0.07000 0.00600
Mn3 0.18772 0.51011 0.73004 0.87000 0.00586
Mg3 0.18772 0.51011 0.73004 0.06000 0.00586
Fe3 0.18772 0.51011 0.73004 0.07000 0.00586
Mn4 0.20459 0.70105 0.02455 0.75000 0.00723
Mg4 0.20459 0.70105 0.02455 0.15000 0.00723
Fe4 0.20459 0.70105 0.02455 0.10000 0.00723
Mn5 0.35490 -0.04369 0.30145 0.42000 0.01047
Ca1 0.35490 -0.04369 0.30145 0.51000 0.01047
Fe5 0.35490 -0.04369 0.30145 0.02000 0.01047
Mg5 0.35490 -0.04369 0.30145 0.05000 0.01047
Si1 0.29379 0.54200 0.26260 1.00000 0.00674
Si2 0.36280 0.73554 0.53066 1.00000 0.00647
Si3 0.15369 0.07625 0.65421 1.00000 0.00622
Si4 0.50381 0.78135 0.87506 1.00000 0.00632
Si5 0.24626 0.25610 0.91103 1.00000 0.00656
O1 0.10990 0.25140 0.61131 1.00000 0.00830
O2 0.19330 0.59990 0.56407 1.00000 0.00860
O3 0.03960 0.04400 0.32101 1.00000 0.00810
O4 0.10630 0.40060 0.26904 1.00000 0.00820
O5 0.05770 0.15790 0.96028 1.00000 0.00820
O6 0.51610 0.57940 0.77974 1.00000 0.00790
O7 0.19260 0.45250 0.90252 1.00000 0.00940
O8 0.37670 0.68320 0.38846 1.00000 0.00980
O9 -0.33880 0.93480 0.85425 1.00000 0.00820
O10 0.41830 0.24400 0.40742 1.00000 0.01490
O11 0.29980 0.13960 0.77781 1.00000 0.00850
O12 0.55210 0.74370 0.00472 1.00000 0.00760
O13 0.26570 0.80070 0.86878 1.00000 0.00820
O14 0.25510 0.68050 0.18616 1.00000 0.01160
O15 0.29400 0.94670 0.56205 1.00000 0.01240
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018494
