data_global
_chemical_name_mineral 'Attakolite'
loop_
_publ_author_name
'Grice J D'
'Dunn P J'
_journal_name_full 'American Mineralogist'
_journal_volume 77 
_journal_year 1992
_journal_page_first 1285
_journal_page_last 1291
_publ_section_title
;
 Attakolite: New data and crystal-structure determination
;
_database_code_amcsd 0001542
_chemical_formula_sum 'Ca Mn Al4 Si P3 O20 H5'
_cell_length_a 17.188
_cell_length_b 11.477
_cell_length_c 7.322
_cell_angle_alpha 90
_cell_angle_beta 113.83
_cell_angle_gamma 90
_cell_volume 1321.250
_exptl_crystal_density_diffrn      3.263
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca   0.00000   0.25920   0.00000 ?
Mn   0.28700   0.00000   0.04880 ?
Al1   0.13290   0.36700   0.49640 ?
Al2   0.11900   0.12920   0.76850 ?
Si   0.05150   0.00000   0.33080 ?
P1   0.46640   0.00000   0.23490 ?
P2   0.20940   0.25340   0.19480 ?
O1   0.40680   0.00000   0.35320 ?
O2   0.40450   0.00000   0.01690 ?
O3  -0.00570  -0.11350   0.24740 ?
O4   0.26910   0.14720   0.26180 ?
O5   0.26210   0.36100   0.18930 ?
O6   0.16290   0.27420   0.32970 ?
O7   0.09480   0.00000  -0.42680 ?
O8   0.52280  -0.10910   0.28540 ?
O9   0.13950   0.23150  -0.01450 ?
O11   0.12580   0.00000   0.25660 ?
O12   0.17700   0.50000   0.43720 ?
O13   0.08840   0.24400   0.58090 ?
O14   0.15460   0.00000  -0.06090 ?
H1   0.33900   0.50000  -0.32100   0.03000
H2   0.68200   0.00000   0.35700   0.03000
H3   0.55500  -0.22600   0.51000   0.03000
H4   0.15200   0.00000   0.02100   0.03000
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
Ca 0.01090 0.01460 0.01010 0.00000 0.00630 0.00000
Mn 0.00540 0.01160 0.01250 0.00000 0.00130 0.00000
Al1 0.00710 0.00580 0.00710 -0.00090 0.00270 0.00060
Al2 0.00680 0.00600 0.00640 -0.00060 0.00240 0.00000
Si 0.00620 0.00610 0.00570 0.00000 0.00200 0.00000
P1 0.00610 0.00710 0.00700 0.00000 0.00300 0.00000
P2 0.00560 0.00570 0.00600 -0.00010 0.00250 -0.00030
O1 0.00800 0.01200 0.01100 0.00000 0.00560 0.00000
O2 0.01000 0.01800 0.00800 0.00000 0.00270 0.00000
O3 0.00810 0.00820 0.00910 -0.00020 0.00300 -0.00030
O4 0.00700 0.00720 0.00730 0.00130 0.00200 -0.00050
O5 0.00830 0.00760 0.01120 -0.00060 0.00410 0.00090
O6 0.01180 0.01040 0.01190 -0.00060 0.00840 -0.00160
O7 0.01100 0.00700 0.00900 0.00000 0.00400 0.00000
O8 0.00790 0.00760 0.01130 0.00100 0.00340 -0.00010
O9 0.00780 0.00960 0.00740 0.00060 0.00180 -0.00120
O11 0.01500 0.02000 0.01200 0.00000 0.00900 0.00000
O12 0.01200 0.00900 0.00900 0.00000 0.00700 0.00000
O13 0.00510 0.01090 0.00700 -0.00190 0.00040 0.00150
O14 0.01000 0.00700 0.00600 0.00800 0.00400 0.00000