#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001404.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_1001404
loop_
_publ_author_name
'Bourgault, D'
'Martin, C'
'Michel, C'
'Hervieu, M'
'Provost, J'
'Raveau, B'
_publ_section_title
;
Tl₁₋ₓ Prₓ Sr2-y Pry Cu O~5-$~-delta: First Member of the Family
Tl A₂ Caₘ₋₁ Cuₘ O~2m+ ~(A= Ba, Sr)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              326
_journal_page_last               328
_journal_paper_doi               10.1016/0022-4596(89)90117-5
_journal_volume                  78
_journal_year                    1989
_chemical_formula_structural     'Tl0.8 Pr0.6 Sr1.6 Cu O5'
_chemical_formula_sum            'Cu O5 Pr0.6 Sr1.6 Tl0.8'
_chemical_name_systematic
;
Thallium(III) praseodymium strontium copper oxide (.8/.6/1.6/1/5)
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.741
_cell_length_b                   3.741
_cell_length_c                   8.875
_cell_volume                     124.2
_refine_ls_R_factor_all          0.07
_cod_original_formula_sum        'Cu O5 Pr.6 Sr1.6 Tl.8'
_cod_database_code               1001404
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
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
Tl1 Tl3+ 1 b 0. 0. 0.5 0.8 0 d
Pr1 Pr3+ 1 b 0. 0. 0.5 0.2 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.205(1) 0.8 0 d
Pr2 Pr3+ 2 h 0.5 0.5 0.205(1) 0.2 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 g 0. 0. 0.259(5) 1. 0 d
O2 O2- 1 d 0.5 0.5 0.5 1. 0 d
O3 O2- 2 f 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Pr3+ 3.000
Sr2+ 2.000
Cu3+ 2.600
O2- -2.000
