data_global
_chemical_name_mineral 'Pumpellyite-(Al)'
loop_
_publ_author_name
'Yoshiasa A'
'Matsumoto T'
_journal_name_full 'American Mineralogist'
_journal_volume 70 
_journal_year 1985
_journal_page_first 1011
_journal_page_last 1019
_publ_section_title
;
 Crystal structure refinement and crystal chemistry of pumpellyite
;
_database_code_amcsd 0000999
_chemical_formula_sum 'Ca2 Al2.8 Fe.2 Si3 O14 H4'
_cell_length_a 8.812
_cell_length_b 5.895
_cell_length_c 19.116
_cell_angle_alpha 90
_cell_angle_beta 97.41
_cell_angle_gamma 90
_cell_volume 984.721
_exptl_crystal_density_diffrn      3.232
_symmetry_space_group_name_H-M 'A 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-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
Ca1   0.25033   0.50000   0.33962   1.00000 ?
Ca2   0.19044   0.50000   0.15453   1.00000 ?
AlM2   0.50000   0.25000   0.25000   0.80000 ?
FeM2   0.50000   0.25000   0.25000   0.20000 ?
AlM1   0.25469   0.24585   0.49589   1.00000 ?
Si1   0.05055   0.00000   0.08966   1.00000 ?
Si2   0.16539   0.00000   0.24764   1.00000 ?
Si3   0.46524   0.00000   0.40323   1.00000 ?
O1   0.13767   0.22615   0.07086   1.00000 ?
O2   0.26532   0.23090   0.24597   1.00000 ?
O3   0.36694   0.22415   0.41795   1.00000 ?
O4   0.13068   0.50000   0.44515   1.00000 ?
O5   0.13328   0.00000   0.45815   1.00000 ?
O6   0.36919   0.50000   0.04487   1.00000 ?
O7   0.36712   0.00000   0.03267   1.00000 ?
O8   0.03611   0.00000   0.17546   1.00000 ?
O9   0.47856   0.50000   0.17585   1.00000 ?
O10   0.06645   0.00000   0.31367   1.00000 ?
O11   0.50216   0.50000   0.31488   1.00000 ?
H5   0.06900   0.00000   0.46600   1.00000   0.01393
H7   0.44400   0.00000   0.04500   1.00000   0.00380
H10   0.09200   0.00000   0.34300   1.00000   0.06839
H11   0.44300   0.00000   0.15500   1.00000   0.03800
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
Ca1 0.00855 0.01040 0.00564 0.00000 0.00235 0.00000
Ca2 0.02159 0.00669 0.00619 0.00000 -0.00076 0.00000
AlM2 0.01118 0.00843 0.01001 0.00031 0.00269 0.00023
FeM2 0.01118 0.00843 0.01001 0.00031 0.00269 0.00023
AlM1 0.00638 0.00555 0.00601 0.00021 0.00185 -0.00023
Si1 0.00580 0.00736 0.00619 0.00000 0.00092 0.00000
Si2 0.00809 0.00706 0.00692 0.00000 -0.00025 0.00000
Si3 0.00603 0.00761 0.00528 0.00000 0.00134 0.00000
O1 0.00979 0.00792 0.01001 -0.00115 0.00319 0.00011
O2 0.01474 0.00877 0.01074 -0.00039 -0.00034 0.00045
O3 0.01095 0.00919 0.01019 0.00292 0.00428 0.00074
O4 0.00778 0.00880 0.00965 0.00000 0.00042 0.00000
O5 0.00747 0.01049 0.01183 0.00000 0.00076 0.00000
O6 0.00793 0.00798 0.00965 0.00000 -0.00084 0.00000
O7 0.00692 0.01074 0.01293 0.00000 -0.00034 0.00000
O8 0.00785 0.01887 0.00528 0.00000 0.00050 0.00000
O9 0.00936 0.02341 0.00874 0.00000 0.00277 0.00000
O10 0.01369 0.03120 0.00965 0.00000 0.00185 0.00000
O11 0.01087 0.01986 0.01038 0.00000 0.00336 0.00000