#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/96/9009670.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_9009670
loop_
_publ_author_name
'Sitepu, H.'
'O'Connor B H'
'Li, D.'
_publ_section_title
;
 Comparative evaluation of the March and generalized spherical harmonic
 preferred orientation models using X-ray diffraction data for molybdite
 and calcite powders
 Note: March model
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              158
_journal_page_last               167
_journal_paper_doi               10.1107/S0021889804031231
_journal_volume                  38
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mo O3'
_chemical_name_mineral           Molybdite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.9621
_cell_length_b                   13.855
_cell_length_c                   3.6986
_cell_formula_units_Z            4
_cell_volume                     203.034
_database_code_amcsd             0012870
_exptl_crystal_density_diffrn    4.709
_cod_database_code               9009670
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-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,z
1/2+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
Mo 0.07500 0.10200 0.25000 0.01563
O1 0.52600 0.42600 0.25000 0.01012
O2 0.56600 0.08600 0.25000 0.01112
O3 0.01000 0.22400 0.25000 0.01495
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012870
