data_global
_chemical_name_mineral 'Guyanaite'
loop_
_publ_author_name
'Jahn S'
'Wunder B'
'Koch-Muller M'
'Tarrieu L'
'Pohle M'
'Watenphul A'
'Taran M N'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 24 
_journal_year 2012
_journal_page_first 839
_journal_page_last 850
_publ_section_title
;
 Pressure-induced hydrogen bond symmetrisation in guyanaite, B-CrOOH:
 evidence from spectroscopy and ab initio simulations
 Sample: Run #630
;
_database_code_amcsd 0019393
_chemical_compound_source 'synthetic at 4.0 GPa and 600 deg C for 24 hours'
_chemical_formula_sum 'Cr O2 H2'
_cell_length_a 4.8691
_cell_length_b 4.3184
_cell_length_c 2.9594
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 62.226
_exptl_crystal_density_diffrn      4.590
_symmetry_space_group_name_H-M 'P n n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr   0.00000   0.00000   0.00000
O   0.35300   0.24300   0.00000
H   0.52190   0.04150   0.00000