data_global
_chemical_name_mineral 'Pumpellyite-(Mn2+)'
loop_
_publ_author_name
'Artioli G'
'Pavese A'
'Bellotto M'
'Collins S P'
'Lucchetti G'
_journal_name_full 'American Mineralogist'
_journal_volume 81 
_journal_year 1996
_journal_page_first 603
_journal_page_last 610
_publ_section_title
;
 Mn crystal chemistry in pumpellyite: A resonant scattering powder diffraction
 Rietveld study using synchrotron radiation
 Sample: SN1
;
_database_code_amcsd 0001793
_chemical_formula_sum 'Si3 Mg.178 Al1.97 Mn.852 Ca2 O14 H4'
_cell_length_a 8.8510
_cell_length_b 5.9345
_cell_length_c 19.1247
_cell_angle_alpha 90
_cell_angle_beta 96.969
_cell_angle_gamma 90
_cell_volume 997.127
_exptl_crystal_density_diffrn      3.309
_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
Si1   0.04530   0.00000   0.08960   1.00000   0.02690
Si2   0.16700   0.00000   0.24930   1.00000   0.02690
Si3   0.45290   0.00000   0.40110   1.00000   0.02690
MgX   0.50000   0.25000   0.25000   0.17800   0.03460
AlX   0.50000   0.25000   0.25000   0.49400   0.03460
MnX   0.50000   0.25000   0.25000   0.32800   0.03460
AlY   0.25300   0.24750   0.49540   0.73800   0.03460
MnY   0.25300   0.24750   0.49540   0.26200   0.03460
Ca1   0.25290   0.50000   0.33870   1.00000   0.01900
Ca2   0.19430   0.50000   0.15540   1.00000   0.01900
O1   0.13320   0.23580   0.07420   1.00000   0.01260
O2   0.27330   0.22520   0.25220   1.00000   0.01260
O3   0.35920   0.23310   0.41420   1.00000   0.01260
O4   0.13000   0.50000   0.44560   1.00000   0.01260
O-H5   0.12680   0.00000   0.45830   1.00000   0.01260
O6   0.38150   0.50000   0.04950   1.00000   0.01260
O-H7   0.37140   0.00000   0.03480   1.00000   0.01260
O8   0.04650   0.00000   0.17720   1.00000   0.01260
O9   0.47230   0.50000   0.17530   1.00000   0.01260
O-H10   0.06790   0.00000   0.31710   1.00000   0.01260
O-H11   0.51130   0.50000   0.31550   1.00000   0.01260