#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/21/9012129.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012129
loop_
_publ_author_name
'Christensen, N.'
'Hansen, P.'
'Lehmann, M. S.'
_publ_section_title
;
 Isotope effects in the bonds of beta-CrOOH and beta-CrOOD
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              299
_journal_page_last               304
_journal_paper_doi               10.1016/0022-4596(76)90180-8
_journal_volume                  19
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_structural     CrO(OH)
_chemical_formula_sum            'Cr H O2'
_chemical_name_mineral           Guyanaite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P -2 2ac'
_symmetry_space_group_name_H-M   'P 21 n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.862
_cell_length_b                   4.298
_cell_length_c                   2.995
_cell_formula_units_Z            2
_cell_volume                     62.586
_database_code_amcsd             0013339
_exptl_crystal_density_diffrn    4.511
_cod_original_formula_sum        'Cr O2 H'
_cod_database_code               9012129
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_U_iso_or_equiv
Cr 0.00000 0.26170 0.00000 0.01039
O1 0.37880 0.48140 0.00000 0.01039
O2 0.67080 0.01420 0.00000 0.01039
H 0.52750 0.21100 0.00000 0.01039
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013339
