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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000031.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_1000031
loop_
_publ_author_name
'Lightfoot, P.'
'Pei, S.'
'Jorgensen, J. D.'
'Yamada, Y.'
'Matsumoto, T.'
'Izumi, F.'
'Kodama, Y.'
_publ_section_title
;
Redetermination of the structure of the 80 K superconductor 
YBa~2~Cu~4~O~8~ by time-of-flight neutron powder diffraction
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1143
_journal_page_last               1145
_journal_paper_doi               10.1107/S0108270190011271
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Ba2 Cu4 O8 Y'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8402(1)
_cell_length_b                   3.8708(1)
_cell_length_c                   27.2309(3)
_cell_measurement_temperature    295
_cell_volume                     404.8
_cod_original_sg_symbol_H-M      'A m m m'
_cod_original_formula_sum        'Y Ba2 Cu4 O8'
_cod_database_code               1000031
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 -x,-y,-z
6 x,y,-z
7 x,-y,z
8 -x,y,z
9 x+1/2,y+1/2,z
10 -x+1/2,-y+1/2,z
11 -x+1/2,y+1/2,-z
12 x+1/2,-y+1/2,-z
13 -x+1/2,-y+1/2,-z
14 x+1/2,y+1/2,-z
15 x+1/2,-y+1/2,z
16 -x+1/2,y+1/2,z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Y1 1.0 0.5 0.5 0 Biso 1.000 Y
Ba1 1.0 0.5 0.5 0.13502(7) Biso 1.000 Ba
Cu1 1.0 0 0 0.21296(4) Biso 1.000 Cu
Cu2 1.0 0 0 0.06138(4) Biso 1.000 Cu
O1 1.0 0 0 0.14562(6) Biso 1.000 O
O2 1.0 0.5 0 0.05253(6) Biso 1.000 O
O3 1.0 0 0.5 0.05214(6) Biso 1.000 O
O4 1.0 0 0.5 0.21822(7) Biso 1.000 O