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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/89/1528972.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_1528972
loop_
_publ_author_name
'Warczok, P.'
'Ipser, H.'
'Mittendorfer, F.'
'Kroupa, A.'
'Kresse, G.'
'Richter, K.W.'
_publ_section_title
;
 Thermodynamic modelling of the partially ordered solid solution Hf(5-x)
 Nb(x) Ge4 supported by ab initio calculations
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              159
_journal_page_last               165
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'Ge4 Hf4 Nb'
_chemical_name_systematic        'Hf4 Nb Ge4'
_space_group_IT_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                   6.973
_cell_length_b                   13.506
_cell_length_c                   7.082
_cell_volume                     666.964
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Warczok_SSSCFJ_2007_1205.cif
_cod_data_source_block           Ge4Hf4Nb1
_cod_original_cell_volume        666.9639
_cod_original_formula_sum        'Ge4 Hf4 Nb1'
_cod_database_code               1528972
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Hf3 Hf 0.0164 0.0951 0.323 1 0.0
Ge2 Ge 0.3179 0.25 0.3501 1 0.0
Hf2 Hf 0.1508 0.6247 0.1695 1 0.0
Ge3 Ge 0.3076 0.5403 0.4687 1 0.0
Ge1 Ge 0.0473 0.25 0.6076 1 0.0
Nb1 Nb 0.1762 0.25 0.997 1 0.0
