#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2101678
loop_
_publ_author_name
'Schofield, P. F.'
'Knight, K. S.'
'Redfern, S. A. T.'
'Cressey, G.'
_publ_section_title
;
 Distortion Characteristics Across the Structural Phase Transition in
 (Cu~1{-~x}Znₓ)WO₄
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              102
_journal_page_last               112
_journal_paper_doi               10.1107/S0108768196010403
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Cu0.25 O4 W Zn0.75'
_chemical_formula_weight         312.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.766(2)
_cell_angle_beta                 91.135(2)
_cell_angle_gamma                91.467(2)
_cell_formula_units_Z            2
_cell_length_a                   4.68499(11)
_cell_length_b                   5.73796(16)
_cell_length_c                   4.91163(12)
_cell_volume                     131.966(6)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.227
_cod_data_source_file            ha0150.cif
_cod_data_source_block           75
_cod_original_formula_sum        'Cu0.25 O4 W1 Zn0.75'
_cod_database_code               2101678
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn 0.4974(14) 0.6824(10) 0.2485(14)
W -0.0040(18) 0.1767(13) 0.2522(19)
O1 0.2590(13) 0.3796(11) 0.4042(16)
O2 0.2129(11) 0.8929(10) 0.4346(15)
O3 0.7469(14) 0.3804(11) 0.1035(16)
O4 0.7792(13) 0.8971(12) 0.0554(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn O2 . 2.052(8) no
Zn O1 . 2.187(8) no
Zn O3 . 2.241(9) no
Zn O4 . 2.029(9) no
Zn O1 2_666 2.070(9) no
Zn O3 2_665 2.082(9) no
W O1 . 1.823(10) no
W O2 1_545 2.127(9) no
W O3 1_455 1.814(9) no
W O4 1_445 2.105(10) no
W O2 2_566 1.876(10) no
W O4 2_665 1.914(10) no
