data_global
_chemical_name_mineral 'Schallerite'
loop_
_publ_author_name
'Kato T'
'Watanabe I'
_journal_name_full 'Yamaguchi University, College of Arts Bulletin'
_journal_volume 26 
_journal_year 1992
_journal_page_first 51
_journal_page_last 63
_publ_section_title
;
 The crystal structures of schallerite and friedelite
;
_database_code_amcsd 0015710
_chemical_compound_source 'Franklin, New Jersey'
_chemical_formula_sum 'Mn16 Si12 As3 O57 H17'
_cell_length_a 13.420
_cell_length_b 13.420
_cell_length_c 14.320
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2233.463
_exptl_crystal_density_diffrn      3.524
_symmetry_space_group_name_H-M 'P 63'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,x,1/2+z'
  '-y,x-y,z'
  '-x,-y,1/2+z'
  '-x+y,-x,z'
  'y,-x+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
Mn1   0.33333   0.66667   0.10390   1.00000   0.00380
Mn2   0.08090  -0.08090   0.11300   1.00000   0.00380
Mn3  -0.17560   0.16530   0.09990   1.00000   0.00456
Mn4  -0.41380   0.41690   0.08600   1.00000   0.00380
Mn5   0.09070   0.42400   0.09720   1.00000   0.00380
Mn6   0.33460   0.41330   0.09090   1.00000   0.00697
Si1   0.24180  -0.00440  -0.09880   1.00000   0.00380
Si2   0.23490   0.22650  -0.09400   1.00000   0.00380
Si3   0.44600   0.09740   0.28730   1.00000   0.02584
Si4   0.42500   0.34230   0.28390   1.00000   0.01102
As1   0.49930  -0.51660   0.40570   0.33333   0.02356
As2   0.25030  -0.24280   0.39660   0.66667   0.01089
O1   0.25110  -0.00600   0.01330   1.00000   0.00380
O2   0.25200   0.25860   0.01810   1.00000   0.00380
O3   0.41900   0.08260   0.17790   1.00000   0.00380
O4   0.41780   0.33220   0.17050   1.00000   0.00380
O5   0.34220  -0.00120  -0.14520   1.00000   0.03812
O6   0.34120   0.34500  -0.14270   1.00000   0.03002
O7  -0.11360   0.11290  -0.13920   1.00000   0.02470
O8   0.12220  -0.12540  -0.12440   1.00000   0.04965
O9  -0.21850   0.21460   0.31220   1.00000   0.01279
O10   0.54520  -0.55610   0.33870   1.00000   0.04167
O11   0.49930   0.59280   0.34370   1.00000   0.00380
O12   0.36250   0.45560   0.31690   1.00000   0.00380
O13   0.33333   0.66667   0.27920   1.00000   0.00380
O-H1   0.50020  -0.50680   0.02020   0.66667   0.04205
O1b   0.50020  -0.50680   0.02020   0.33333   0.04205
O-H2  -0.06210   0.05830   0.15160   0.33333   0.02330
O2b  -0.06210   0.05830   0.15160   0.66667   0.02330
O-H3  -0.24190   0.25550   0.02010   1.00000   0.00380
O-H4   0.15930  -0.16640   0.17250   1.00000   0.00380
O-H5   0.42570  -0.41750   0.18530   1.00000   0.00697
O-H6   0.66667   0.33333   0.16430   1.00000   0.00380
O-H7   0.25530  -0.25210   0.02890   1.00000   0.00380
O-H8   0.00000   0.00000   0.00000   1.00000   0.00380