data_1006188
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.97/0.03/1/4.12)
;
_chemical_formula_structural       '(La1.97 Ca0.03) Cu O4.12'
_chemical_formula_analytical       '(La1.97 Ca0.03) Cu O4.092'
_chemical_formula_sum              'Ca.03 Cu La1.97 O4.12'
_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                     5.3299(3)
_cell_length_b                     5.3870(3)
_cell_length_c                     13.1614(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       377.9
_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+   2.270
  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) 0.3609(2) 0.985  0 d
  Ca1   Ca2+   8 f 0. -0.0007(9) 0.3609(2) 0.015  0 d
  Cu1   Cu2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 e 0.25 0.25 0.0050(6) 1.01(1)  0 d
  O2    O2-    8 f 0. -0.028(2) 0.1824(5) 0.845(5)  0 d
  O3    O2-   16 g 0.058(3) 0.071(6) 0.183(4) 0.0775(12)  0 d
  O4    O2-    8 e 0.25 0.25 0.225(4) 0.050(5)  0 d
_refine_ls_R_factor_all            0.042