data_global
_chemical_name_mineral 'Arsenstruvite'
loop_
_publ_author_name
'Ferraris G'
'Franchini-Angela M'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 29 
_journal_year 1973
_journal_page_first 859
_journal_page_last 863
_publ_section_title
;
 Hydrogen bonding in the crystalline state. Refinement of the crystal structure
 of MgNH4AsO4*6(H2O), arsenstruvite
;
_database_code_amcsd 0009477
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As Mg O10 N H16'
_cell_length_a 7.054
_cell_length_b 6.205
_cell_length_c 11.368
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 497.578
_exptl_crystal_density_diffrn      1.931
_symmetry_space_group_name_H-M 'P m n 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,-y,1/2+z'
  '-x,y,z'
  '1/2-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
As   0.00000  -0.00588  -0.00050   1.00000 ?
Mg   0.00000   0.37330   0.37170   1.00000 ?
O1   0.00000  -0.02360  -0.14900   1.00000 ?
O2   0.00000  -0.25630   0.05740   1.00000 ?
O3   0.19720   0.12340   0.04440   1.00000 ?
OW1   0.00000   0.67620   0.28890   1.00000 ?
OW1   0.00000   0.07570   0.45970   1.00000 ?
OW3   0.21650   0.26630   0.26250   1.00000 ?
OW4   0.20620   0.47890   0.48630   1.00000 ?
N   0.00000   0.36940   0.73120   1.00000 ?
H1   0.00000   0.27000   0.77100   1.00000   0.01267
H2   0.00000   0.68400   0.20400   1.00000   0.01646
H3   0.00000   0.79900   0.31800   1.00000   0.03546
H4   0.11500   0.02300   0.48500   1.00000   0.02660
H5   0.17800   0.18700   0.21300   1.00000   0.06079
H6   0.23600   0.63700   0.50600   1.00000   0.08612
H7   0.29400   0.20000   0.30200   1.00000   0.00633
H8   0.31500   0.38000   0.52900   1.00000   0.02786
H9   0.08000   0.35000   0.68100   0.75000   0.06333
H10   0.08500   0.45000   0.74000   0.75000   0.06839
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
As 0.01520 0.01278 0.01427 0.00000 0.00000 -0.00036
Mg 0.01621 0.01582 0.01696 0.00000 0.00000 -0.00036
O1 0.03204 0.02963 0.01617 0.00000 0.00000 -0.00111
O2 0.02308 0.01418 0.02331 0.00000 0.00000 0.00304
O3 0.02001 0.02343 0.02331 -0.00215 -0.00049 -0.00493
OW1 0.06219 0.02304 0.02147 0.00000 0.00000 0.00543
OW1 0.01672 0.03622 0.06023 0.00000 0.00000 0.02809
OW3 0.02913 0.03546 0.01938 0.00683 -0.00097 -0.00504
OW4 0.03166 0.02354 0.02835 0.00062 -0.02328 -0.00708
N 0.04699 0.03482 0.02671 0.00000 0.00000 0.00747