#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1006187.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_1006187
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.88/0.12/1/4.058)
;
_chemical_formula_structural       '(La1.88 Ca0.12) Cu O4.058'
_chemical_formula_analytical       '(La1.88 Ca0.12) Cu O4.064'
_chemical_formula_sum            'Ca0.12 Cu La1.88 O4.058'
_[local]_cod_chemical_formula_sum_orig 'Ca.12 Cu La1.88 O4.058'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
loop_
_publ_author_name
  'Rial, C'
  'Moran, E'
  'Alario-Franco, M A'
  'Amador, U'
  'Martinez, J L'
  'Rodriguez-Carvajal, J'
  'Andersen, N H'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    297
_journal_year                      1998
_journal_page_first                277
_journal_page_last                 293
_cell_length_a                     5.34975(9)
_cell_length_b                     5.34975(9)
_cell_length_c                     13.1874(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       377.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'F 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,-x,z'
  '-y,x,z'
  '-x,y,z'
  '-x,-y,z'
  'y,x,z'
  'y,-x,z'
  'x,-y,z'
  'x,y,-z'
  '-y,-x,-z'
  '-y,x,-z'
  '-x,y,-z'
  '-x,-y,-z'
  'y,x,-z'
  'y,-x,-z'
  'x,-y,-z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '-y,1/2-x,1/2+z'
  '1/2-y,-x,1/2+z'
  '1/2-y,1/2-x,z'
  '-y,1/2+x,1/2+z'
  '1/2-y,x,1/2+z'
  '1/2-y,1/2+x,z'
  '-x,1/2+y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2+y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  'y,1/2-x,1/2+z'
  '1/2+y,-x,1/2+z'
  '1/2+y,1/2-x,z'
  'x,1/2-y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2-y,z'
  'x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,1/2+y,-z'
  '-y,1/2-x,1/2-z'
  '1/2-y,-x,1/2-z'
  '1/2-y,1/2-x,-z'
  '-y,1/2+x,1/2-z'
  '1/2-y,x,1/2-z'
  '1/2-y,1/2+x,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  'y,1/2+x,1/2-z'
  '1/2+y,x,1/2-z'
  '1/2+y,1/2+x,-z'
  'y,1/2-x,1/2-z'
  '1/2+y,-x,1/2-z'
  '1/2+y,1/2-x,-z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Ca2+   2.000
  Cu2+   2.236
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  La1   La3+   8 e 0. 0. 0.3604(1) 0.94  0 d
  Ca1   Ca2+   8 e 0. 0. 0.3604(1) 0.06  0 d
  Cu1   Cu2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 c 0.25 0.25 0. 1.  0 d
  O2    O2-    8 e 0. 0. 0.1821(2) 0.885(4)  0 d
  O3    O2-   32 n 0.064(3) 0.064(3) 0.184(3) 0.0287(9)  0 d
  O4    O2-   16 g 0.25 0.25 0.238(7) 0.0145(20)  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1006187