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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1006189.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_1006189
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.95/0.05/1/4.1)
;
_chemical_formula_structural       '(La1.95 Ca0.05) Cu O4.1'
_chemical_formula_analytical       '(La1.95 Ca0.05) Cu O4.084'
_chemical_formula_sum              'Ca.05 Cu La1.95 O4.1'
_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                     5.3310(3)
_cell_length_b                     5.3826(3)
_cell_length_c                     13.1623(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       377.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'B m a b'
_symmetry_Int_Tables_number        64
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2+y,1/2-z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2+x,y,1/2+z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2+y,-z'
  '1/2+x,1/2-y,z'
  '1/2-x,-y,1/2-z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2-y,z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Ca2+   2.000
  Cu2+   2.250
  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 f 0. 0.0007(9) 0.3608(1) 0.975  0 d
  Ca1   Ca2+   8 f 0. 0.0007(9) 0.3608(1) 0.025  0 d
  Cu1   Cu2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 e 0.25 0.25 0.0049(5) 1.01(1)  0 d
  O2    O2-    8 f 0. -0.025(1) 0.1821(5) 0.880(5)  0 d
  O3    O2-   16 g 0.055(5) 0.088(5) 0.182(4) 0.060(3)  0 d
  O4    O2-    8 e 0.25 0.25 0.234(6) 0.040(5)  0 d
_refine_ls_R_factor_all            0.042