#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/22/2002281.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002281
loop_
_publ_author_name
'Mueller-Buschbaum, H'
_publ_section_title              'Zur Kenntnis des Mg Sc2 O4'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              113
_journal_page_last               120
_journal_paper_doi               10.1002/zaac.19663430302
_journal_volume                  343
_journal_year                    1966
_chemical_formula_structural     'Mg Sc2 O4'
_chemical_formula_sum            'Mg O4 Sc2'
_chemical_name_systematic        'Mangnesium discandium oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.51
_cell_length_b                   3.11
_cell_length_c                   10.83
_cell_volume                     320.3
_exptl_crystal_density_meas      3.8
_refine_ls_R_factor_all          0.096
_cod_database_code               2002281
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 c 0.755 0.25 0.652 0.3333 0 d
Mg2 Mg2+ 4 c 0.431 0.25 0.611 0.3333 0 d
Mg3 Mg2+ 4 c 0.422 0.25 0.109 0.3333 0 d
Sc1 Sc3+ 4 c 0.755 0.25 0.652 0.6666 0 d
Sc2 Sc3+ 4 c 0.431 0.25 0.611 0.6666 0 d
Sc3 Sc3+ 4 c 0.422 0.25 0.109 0.6666 0 d
O1 O2- 4 c 0.122 0.25 0.478 1. 0 d
O2 O2- 4 c 0.52 0.25 0.781 1. 0 d
O3 O2- 4 c 0.42 0.25 0.427 1. 0 d
O4 O2- 4 c 0.202 0.25 0.171 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Sc3+ 3.000
O2- -2.000
