#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014584.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_9014584
loop_
_publ_author_name
'Elliott, P.'
'Willis, A. C.'
_publ_section_title
;
 The crystal structure of perloffite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              317
_journal_page_last               325
_journal_paper_doi               10.1180/minmag.2011.075.2.317
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source
'Spring Creek copper mine, near Wilmington, South Australia'
_chemical_formula_sum
'Al0.06 Ba0.97 Ca0.04 Fe2.7 H3 Mg0.04 Mn1.14 Na0.02 O15 P3 Sr0.03'
_chemical_name_mineral           Perloffite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.19
_cell_angle_gamma                90
_cell_length_a                   9.2425
_cell_length_b                   12.470
_cell_length_c                   5.002
_cell_formula_units_Z            2
_cell_volume                     567.407
_database_code_amcsd             0019599
_exptl_crystal_density_diffrn    4.038
_cod_original_formula_sum
'(Ba.97 Sr.03) Mn1.14 Fe2.7 Ca.04 Mg.04 Na.02 Al.06 P3 O15 H3'
_cod_database_code               9014584
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+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
Ba 0.54764 0.75000 0.74105 0.97000 0.02570
Sr 0.54764 0.75000 0.74105 0.03000 0.02570
MnM1 0.29812 -0.10805 0.20246 0.57000 0.02600
Fe2+M1 0.29812 -0.10805 0.20246 0.38000 0.02600
CaM1 0.29812 -0.10805 0.20246 0.02000 0.02600
MgM1 0.29812 -0.10805 0.20246 0.02000 0.02600
NaM1 0.29812 -0.10805 0.20246 0.01000 0.02600
Fe3+M2 0.09201 0.39871 0.13464 0.97000 0.02180
AlM2 0.09201 0.39871 0.13464 0.03000 0.02180
P1 0.16310 0.75000 0.68110 1.00000 0.02170
P2 0.33642 0.44109 0.71040 1.00000 0.02230
O1 0.28090 0.75000 0.93720 1.00000 0.02970
O2 0.23830 0.75000 0.43180 1.00000 0.02520
O3 0.06680 0.64920 0.67950 1.00000 0.02770
O4 0.37100 0.55200 0.61500 1.00000 0.02900
O5 0.26600 0.45290 0.97240 1.00000 0.02830
O6 0.22850 0.38180 0.48640 1.00000 0.02780
O7 0.47190 0.36980 0.78670 1.00000 0.02790
O-h8 0.13100 0.25000 -0.00020 1.00000 0.02740
O-h9 0.06160 0.55880 0.19440 1.00000 0.02540
H1 0.09200 0.25000 -0.17700 1.00000 0.05000
H2 0.04400 0.59000 0.35000 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019599
