data_global
_amcsd_formula_title 'Ba2 Cu3 Nd O6.85'
loop_
_publ_author_name
'Torardi C'
'McCarron E'
'Subramanian M'
'Horowitz H'
'Michel J'
'Sleight A'
'Cox D'
_journal_name_full 'American Chemical Society: Symposium Series'
_journal_volume 351 
_journal_year 1987
_journal_page_first 152
_journal_page_last 163
_publ_section_title
;
 Structure-Property Relationships for RBa2Cu3Ox Phases
 _cod_database_code 1001434
;
_database_code_amcsd 0011986
_chemical_formula_sum 'Ba2 Nd Cu3 O6.85'
_cell_length_a 3.8687
_cell_length_b 9.9150
_cell_length_c 11.7477
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 450.620
_exptl_crystal_density_diffrn      2.650
_symmetry_space_group_name_H-M 'P m m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,z'
  '-x,y,-z'
  '-x,y,z'
  'x,-y,-z'
  'x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1   0.50000   0.50000   0.18460   1.00000
Nd1   0.50000   0.50000   0.50000   1.00000
Cu1   0.00000   0.00000   0.00000   1.00000
Cu2   0.00000   0.00000   0.35050   1.00000
O1   0.00000   0.00000   0.15590   1.00000
O2   0.00000   0.50000   0.37210   1.00000
O3   0.50000   0.00000   0.37150   1.00000
O4   0.00000   0.50000   0.00000   0.71000
O5   0.50000   0.00000   0.00000   0.14000