data_global
_amcsd_formula_title 'Cu2 Nd1.79 O6 Sr1.21'
loop_
_publ_author_name
'Labbe P'
'Ledesert M'
'Caignaert V'
'Raveau B'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 91 
_journal_year 1991
_journal_page_first 362
_journal_page_last 369
_publ_section_title
;
 Structural peculiarities of two layered cuprates, NdSrCuO3.5 and
 Nd1.8Sr1.2Cu2O6-delta
 _cod_database_code 1001480
;
_database_code_amcsd 0013711
_chemical_formula_sum '(Nd1.79 Sr1.21) Cu2 O6'
_cell_length_a 3.8365
_cell_length_b 3.8365
_cell_length_c 19.652
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 289.253
_exptl_crystal_density_diffrn      6.743
_symmetry_space_group_name_H-M 'I 4/m m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'y,x,-z'
  '1/2+y,1/2+x,1/2-z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-y,-x,-z'
  '1/2-y,1/2-x,1/2-z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd1   0.00000   0.00000   0.00000   0.75000
Sr1   0.00000   0.00000   0.00000   0.25000
Nd2   0.00000   0.00000   0.18025   0.52000
Sr2   0.00000   0.00000   0.18025   0.48000
Cu1   0.00000   0.00000   0.59160   1.00000
O1   0.00000   0.50000   0.08170   1.00000
O2   0.00000   0.00000   0.70100   1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Nd1 0.00680 0.00680 0.00400 0.00000 0.00000 0.00000
Sr1 0.00680 0.00680 0.00400 0.00000 0.00000 0.00000
Nd2 0.01440 0.01440 0.00910 0.00000 0.00000 0.00000
Sr2 0.01440 0.01440 0.00910 0.00000 0.00000 0.00000
Cu1 0.00600 0.00600 0.01100 0.00000 0.00000 0.00000