data_global
_chemical_name_mineral 'Perloffite'
loop_
_publ_author_name
'Elliott P'
'Willis A C'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 75 
_journal_year 2011
_journal_page_first 317
_journal_page_last 325
_publ_section_title
;
 The crystal structure of perloffite
;
_database_code_amcsd 0019599
_chemical_compound_source 'Spring Creek copper mine, near Wilmington, South Australia'
_chemical_formula_sum '(Ba.97 Sr.03) Mn1.14 Fe2.7 Ca.04 Mg.04 Na.02 Al.06 P3 O15 H3'
_cell_length_a 9.2425
_cell_length_b 12.470
_cell_length_c 5.002
_cell_angle_alpha 90
_cell_angle_beta 100.19
_cell_angle_gamma 90
_cell_volume 567.407
_exptl_crystal_density_diffrn      4.038
_symmetry_space_group_name_H-M 'P 1 21/m 1'
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_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba 0.02240 0.03210 0.02240 0.00000 0.00378 0.00000
Sr 0.02240 0.03210 0.02240 0.00000 0.00378 0.00000
MnM1 0.02270 0.02790 0.02720 0.00000 0.00370 0.00100
Fe2+M1 0.02270 0.02790 0.02720 0.00000 0.00370 0.00100
CaM1 0.02270 0.02790 0.02720 0.00000 0.00370 0.00100
MgM1 0.02270 0.02790 0.02720 0.00000 0.00370 0.00100
NaM1 0.02270 0.02790 0.02720 0.00000 0.00370 0.00100
Fe3+M2 0.01990 0.02540 0.02000 0.00010 0.00300 -0.00010
AlM2 0.01990 0.02540 0.02000 0.00010 0.00300 -0.00010
P1 0.01910 0.02840 0.01770 0.00000 0.00340 0.00000
P2 0.01980 0.02740 0.01950 0.00010 0.00330 -0.00020
O1 0.02100 0.04300 0.02400 0.00000 0.00100 0.00000
O2 0.02600 0.02700 0.02300 0.00000 0.00690 0.00000
O3 0.02730 0.03060 0.02740 -0.00180 0.01120 -0.00350
O4 0.02700 0.03000 0.03030 0.00060 0.00660 0.00090
O5 0.02410 0.03900 0.02350 -0.00280 0.00760 -0.00520
O6 0.02830 0.03100 0.02130 0.00090 -0.00260 -0.00160
O7 0.02500 0.03100 0.02780 0.00340 0.00580 0.00580
O-h8 0.03300 0.02400 0.02600 0.00000 0.00900 0.00000
O-h9 0.02600 0.02860 0.02130 -0.00340 0.00330 -0.00150