data_global
_chemical_name_mineral 'Davreuxite'
loop_
_publ_author_name
'Sahl K'
'Jones P G'
'Sheldrick G M'
_journal_name_full 'American Mineralogist'
_journal_volume 69 
_journal_year 1984
_journal_page_first 783
_journal_page_last 787
_publ_section_title
;
 The crystal structure of davreuxite, MnAl6Si4O17(OH)2
;
_database_code_amcsd 0000955
_chemical_formula_sum 'Mn Si4 Al6 O19 H2'
_cell_length_a 9.518
_cell_length_b 5.753
_cell_length_c 12.040
_cell_angle_alpha 90
_cell_angle_beta 108
_cell_angle_gamma 90
_cell_volume 627.008
_exptl_crystal_density_diffrn      3.364
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn   0.35160   0.25000   0.63510 ?
Si1   0.81150   0.25000   0.47960 ?
Si2   0.49620   0.25000   0.39110 ?
Si3   0.68230   0.25000   0.09660 ?
Si4   0.89920   0.25000   0.85740 ?
Al1   0.31960   0.25000   0.90320 ?
Al2   0.09060   0.25000   0.13400 ?
Al3   0.93870   0.99530   0.30750 ?
Al4   0.40260   0.00080   0.15470 ?
O1   0.98440   0.25000   0.99150   0.01500
O2   0.47420   0.25000   0.85480   0.01000
O3   0.52790   0.25000   0.12680   0.01100
O4   0.72300   0.25000   0.83750   0.01000
O-H5   0.36560   0.25000   0.45350   0.01200
O6   0.64990   0.25000   0.49920   0.01100
O7   0.27860   0.25000   0.15010   0.01000
O8   0.82900   0.25000   0.20970   0.01200
O9   0.94320   0.25000   0.60470   0.01100
O-H10   0.05550   0.25000   0.37900   0.00900
O11   0.17200   0.25000   0.77330   0.01000
O12   0.82480   0.01580   0.40840   0.00900
O13   0.68290   0.01440   0.02230   0.00900
O14   0.05930   0.98500   0.20170   0.01000
O15   0.49060   0.02090   0.31410   0.01100
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
Mn 0.01500 0.00400 0.02600 0.00000 0.00300 0.00000
Si1 0.00900 0.00100 0.01300 0.00000 0.00200 0.00000
Si2 0.01100 0.00200 0.01500 0.00000 0.00400 0.00000
Si3 0.00800 0.00100 0.01400 0.00000 0.00200 0.00000
Si4 0.00900 0.00300 0.01400 0.00000 0.00200 0.00000
Al1 0.01000 0.00400 0.01500 0.00000 0.00100 0.00000
Al2 0.00900 0.00200 0.01500 0.00000 0.00100 0.00000
Al3 0.01000 0.00000 0.01300 0.00000 0.00300 0.00000
Al4 0.00900 0.00100 0.01400 0.00000 0.00200 0.00100