#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000357.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_1000357
loop_
_publ_author_name
'Hervieu, M'
'Van Tendeloo, G'
'Maignan, A'
'Michel, C'
'Goutenoire, F'
'Raveau, B'
_publ_section_title
;
New 1212-type superconductors with a Tc up to 85K in the system Hg-Pr-
Sr-Ca-Cu-O
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              264
_journal_page_last               272
_journal_paper_doi               10.1016/0921-4534(93)90070-7
_journal_volume                  216
_journal_year                    1993
_chemical_formula_structural     '(Hg0.4 Pr0.6) Sr2 (Ca0.5 Pr0.5) Cu2 O7'
_chemical_formula_sum            'Ca0.5 Cu2 Hg0.4 O7 Pr1.1 Sr2'
_chemical_name_systematic
;
Mercury praseodymium strontium calcium copper oxide (0.4/1.1/2/0.5/2/7)
;
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8463(4)
_cell_length_b                   3.8018(4)
_cell_length_c                   12.154(1)
_cell_volume                     177.7
_refine_ls_R_factor_all          0.06
_cod_original_formula_sum        'Ca.5 Cu2 Hg.4 O7 Pr1.1 Sr2'
_cod_database_code               1000357
loop_
_symmetry_equiv_pos_as_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_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
Hg1 Hg2+ 1 a 0. 0. 0. 0.4 0 d
Pr1 Pr3+ 1 a 0. 0. 0. 0.6 0 d
Sr1 Sr2+ 2 t 0.5 0.5 0.2126(5) 1. 0 d
Ca1 Ca2+ 1 h 0.5 0.5 0.5 0.5 0 d
Pr2 Pr3+ 1 h 0.5 0.5 0.5 0.5 0 d
Cu1 Cu2+ 2 q 0. 0. 0.3573(6) 1. 0 d
O1 O2- 2 q 0. 0. 0.173(3) 1. 0 d
O2 O2- 2 r 0. 0.5 0.372(2) 1. 0 d
O3 O2- 2 s 0.5 0. 0.372(2) 1. 0 d
O4 O2- 1 f 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Pr3+ 3.000
Sr2+ 2.000
Ca2+ 2.000
Cu2+ 2.450
O2- -2.000
