#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/8100824.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_8100824
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       2002
_publ_section_title
;
YCuAs2,TbCuAs2, DyCuAs2, ErCuAs2 and TmCuAs2
;
loop_
_publ_author_name
  'JemetioFeudjio, Jean-Paul'
  'Doert, Thomas'
  'B\"ottcher, Peter'
_chemical_name_common  'yttrium copper diarsenide'
_chemical_formula_sum  'As2 Cu Y'
_chemical_formula_weight  302.29
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 4/n m m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-y+1/2, x, z'
 'y, -x+1/2, z'
 '-x, y+1/2, -z'
 'x+1/2, -y, -z'
 'y+1/2, x+1/2, -z'
 '-y, -x, -z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y-1/2, -x, -z'
 '-y, x-1/2, -z'
 'x, -y-1/2, z'
 '-x-1/2, y, z'
 '-y-1/2, -x-1/2, z'
 'y, x, z'
_cell_length_a  3.8880(10)
_cell_length_b  3.8880(10)
_cell_length_c  9.881(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  149.37(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  6.721
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y 0.2500 0.2500 0.23757(17) 0.0085(4) Uani 1 2 c  d S . .
As1 As -0.2500 0.2500 0.0000 0.0128(5) Uani 1 2 a  d S . .
As2 As -0.2500 -0.2500 0.33914(18) 0.0083(5) Uani 1 2 c  d S . .
Cu Cu -0.2500 0.2500 0.5000 0.0116(5) Uani 1 2 b  d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y 0.0072(6) 0.0072(6) 0.0111(9) 0.000 0.000 0.000
As1 0.0148(6) 0.0148(6) 0.0087(9) 0.000 0.000 0.000
As2 0.0076(5) 0.0076(5) 0.0096(10) 0.000 0.000 0.000
Cu 0.0110(6) 0.0110(6) 0.0126(11) 0.000 0.000 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y As2 2.9267(11) 1_665 ?
Y As2 2.9267(11) . ?
Y As2 2.9267(11) 1_565 ?
Y As2 2.9267(11) 1_655 ?
Y As1 3.0479(14) . ?
Y As1 3.0479(14) 9 ?
Y As1 3.0479(14) 9_565 ?
Y As1 3.0479(14) 1_655 ?
Y Cu 3.2409(14) 9_566 ?
Y Cu 3.2409(14) 1_655 ?
Y Cu 3.2409(14) 9_556 ?
Y Cu 3.2409(14) . ?
As1 As1 2.7492(7) 9_565 ?
As1 As1 2.7492(7) 9_455 ?
As1 As1 2.7492(7) 9_465 ?
As1 As1 2.7492(7) 9 ?
As1 Y 3.0479(14) 9 ?
As1 Y 3.0479(14) 1_455 ?
As1 Y 3.0479(14) 9_565 ?
As2 Cu 2.5111(12) 9_556 ?
As2 Cu 2.5111(12) . ?
As2 Cu 2.5111(12) 9_456 ?
As2 Cu 2.5111(12) 1_545 ?
As2 Y 2.9267(11) 1_445 ?
As2 Y 2.9267(11) 1_545 ?
As2 Y 2.9267(11) 1_455 ?
Cu As2 2.5111(12) 9_556 ?
Cu As2 2.5111(12) 9_456 ?
Cu As2 2.5111(12) 1_565 ?
Cu Cu 2.7492(7) 9_566 ?
Cu Cu 2.7492(7) 9_456 ?
Cu Cu 2.7492(7) 9_466 ?
Cu Cu 2.7492(7) 9_556 ?
Cu Y 3.2409(14) 9_566 ?
Cu Y 3.2409(14) 1_455 ?
Cu Y 3.2409(14) 9_556 ?