data_global
_chemical_name_mineral 'Groutite'
loop_
_publ_author_name
'Kohler T'
'Armbruster T'
'Libowitzky E'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 133 
_journal_year 1997
_journal_page_first 486
_journal_page_last 500
_publ_section_title
;
 Hydrogen bonding and Jahn-Teller distortion in groutite, alpha-MnOOH,
 and manganite, gamma-MnOOH, and their relations to the manganese
 dioxides ramsdellite and pyrolusite
;
_database_code_amcsd 0013941
_chemical_compound_source 'Nchwaning Mine, Kalahari manganese field, Republic of South Africa'
_chemical_formula_sum 'Mn O2 H'
_cell_length_a 10.667
_cell_length_b 2.871
_cell_length_c 4.554
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 139.466
_exptl_crystal_density_diffrn      4.188
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+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   0.14014   0.25000  -0.05014   0.00616
O1  -0.18652   0.25000   0.29890   0.00740
O2  -0.07017   0.25000  -0.19470   0.00740
H  -0.09900   0.25000   0.64100   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
Mn 0.00696 0.00534 0.00620 0.00000 0.00099 0.00000
O1 0.00820 0.00670 0.00730 0.00000 0.00170 0.00000
O2 0.00870 0.00760 0.00580 0.00000 -0.00010 0.00000