#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000031.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.
#
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_1000031

_chemical_formula_sum            'Ba2 Cu4 O8 Y'
_[local]_cod_chemical_formula_sum_orig 'Y Ba2 Cu4 O8'
_cell_length_a                         3.8402(1)
_cell_length_b                         3.8708(1)
_cell_length_c                         27.2309(3)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90

_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_[local]_cod_cif_authors_sg_H-M  'A m m m'
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
_cod_database_code 1000031