#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/22/2002292.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_2002292
loop_
_publ_author_name
'Schweizer, M'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Zur Kenntnis einer neuen ternaeren Phase Cu0.5 Nb1.5 O3.7
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (33,1978-41,1986)
;
_journal_page_first              774
_journal_page_last               776
_journal_volume                  34
_journal_year                    1979
_chemical_formula_structural     'Cu0.5 Nb1.5 O3.7'
_chemical_formula_sum            'Cu0.5 Nb1.5 O3.7'
_chemical_name_systematic        'Vopper niobium oxide (0.5/1.5/3.7)'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                101.5
_cell_formula_units_Z            1
_cell_length_a                   3.767
_cell_length_b                   5.073
_cell_length_c                   3.749
_cell_volume                     70.2
_refine_ls_R_factor_all          0.09
_cod_original_formula_sum        'Cu.5 Nb1.5 O3.7'
_cod_database_code               2002292
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
Cu1 Cu0 2 a 0.3214 0.25 0.1778 0.25 0 d
Nb1 Nb0 2 a 0.3214 0.25 0.1778 0.75 0 d
O1 O0 2 a 0.371 0.421 0.629 0.925 0 d
O2 O0 2 a 0.871 0.422 0.129 0.925 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu0 0.000
Nb0 0.000
O0 0.000
