data_global
_chemical_name_mineral 'Kulanite'
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 32 
_journal_year 1994
_journal_page_first 15
_journal_page_last 19
_publ_section_title
;
 Refinement of the crystal structure of kulanite
 Note: occupancies of M1 and M2 have been switched, as noted by authors, 2006
;
_database_code_amcsd 0005343
_chemical_compound_source 'Rapid Creek, Yukon, Canada'
_chemical_formula_sum 'Ba Fe1.3 Mn.08 Mg.62 Al1.88 P3 H3 O15'
_cell_length_a 9.014
_cell_length_b 12.074
_cell_length_c 4.926
_cell_angle_alpha 90
_cell_angle_beta 100.48
_cell_angle_gamma 90
_cell_volume 527.178
_exptl_crystal_density_diffrn      3.881
_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   0.54695   0.75000   0.74102   1.00000 ?
FeM1   0.29518  -0.11021   0.20920   0.59000 ?
MnM1   0.29518  -0.11021   0.20920   0.04000 ?
MgM1   0.29518  -0.11021   0.20920   0.31000 ?
AlM2   0.09140   0.40046   0.12870   0.94000 ?
FeM2   0.09140   0.40046   0.12870   0.06000 ?
P1   0.15590   0.75000   0.68600   1.00000 ?
P2   0.33261   0.44177   0.70460   1.00000 ?
H1   0.11700   0.22800  -0.18600   0.50000   0.01000
H2   0.03400   0.59900   0.34600   1.00000   0.01000
O1   0.27810   0.75000   0.94710   1.00000 ?
O2   0.23130   0.75000   0.43250   1.00000 ?
O3   0.05950   0.64530   0.68650   1.00000 ?
O4   0.36790   0.55650   0.60990   1.00000 ?
O5   0.25810   0.45210   0.96680   1.00000 ?
O6   0.22660   0.38100   0.47000   1.00000 ?
O7   0.47370   0.37000   0.78810   1.00000 ?
O8   0.12360   0.25000   0.00670   1.00000 ?
O9   0.05930   0.55720   0.19070   1.00000 ?
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 0.00810 0.00900 0.00750 0.00000 0.00110 0.00000
FeM1 0.00780 0.00740 0.00800 0.00010 0.00060 -0.00060
MnM1 0.00780 0.00740 0.00800 0.00010 0.00060 -0.00060
MgM1 0.00780 0.00740 0.00800 0.00010 0.00060 -0.00060
AlM2 0.00620 0.00630 0.00560 -0.00040 0.00040 0.00000
FeM2 0.00620 0.00630 0.00560 -0.00040 0.00040 0.00000
P1 0.00660 0.00630 0.00530 0.00000 0.00070 0.00000
P2 0.00670 0.00660 0.00560 0.00040 0.00060 0.00060
O1 0.00890 0.01250 0.00610 0.00000 -0.00070 0.00000
O2 0.01090 0.00980 0.00660 0.00000 0.00260 0.00000
O3 0.01070 0.00880 0.00980 -0.00370 0.00300 -0.00130
O4 0.01320 0.00820 0.00980 -0.00100 0.00210 0.00240
O5 0.01160 0.01410 0.00590 -0.00090 0.00340 -0.00090
O6 0.01320 0.01150 0.00820 -0.00080 -0.00260 -0.00110
O7 0.00800 0.01150 0.01290 0.00380 0.00120 0.00280
O8 0.01250 0.01140 0.00490 0.00000 0.00010 0.00000
O9 0.01110 0.01020 0.00630 -0.00070 0.00060 -0.00310