#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/54/9015401.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_9015401
loop_
_publ_author_name
'Sitepu, H.'
_publ_section_title
;
 Texture and structural refinement using neutron diffraction data from
 molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy
 Note: Generalized spherical-harmonic model
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              315
_journal_page_last               326
_journal_paper_doi               10.1154/1.3257906
_journal_volume                  24
_journal_year                    2009
_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                   3.9624
_cell_length_b                   13.860
_cell_length_c                   3.6971
_cell_formula_units_Z            4
_cell_volume                     203.041
_database_code_amcsd             0018894
_exptl_crystal_density_diffrn    4.709
_cod_database_code               9015401
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 0.08490 0.10126 0.25000 0.00700
O1 0.03500 0.22139 0.25000 0.01300
O2 0.52090 0.08828 0.25000 0.01000
O3 0.50160 0.43630 0.25000 0.00700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018894
