#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/20/1532006.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_1532006
loop_
_publ_author_name
'Orlova, A.I.'
'Trubach, I.G.'
'Pertierra, P.'
'Kurazhkovskaya, V.S.'
'Khainakov, S.A.'
'Salvado, M.A.'
'Garcia-Granda, S.'
'Garcia, J.R.'
_publ_section_title
;
 Synthesis, characterization and structural study of K2 Fe Zr P3 O12 with
 the langbeinite structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              314
_journal_page_last               318
_journal_volume                  173
_journal_year                    2003
_chemical_formula_sum            'Fe K2 O12 P3 Zr'
_chemical_name_systematic        'K2 (Fe Zr (P O4)3)'
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0554
_cell_length_b                   10.0554
_cell_length_c                   10.0554
_cell_volume                     1016.712
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Orlova_JSSCBI_2003_1595.cif
_cod_data_source_block           Fe1K2O12P3Zr1
_cod_original_formula_sum        'Fe1 K2 O12 P3 Zr1'
_cod_database_code               1532006
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
z,x,y
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
-z,x+1/2,-y+1/2
y,z,x
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
-y+1/2,-z,x+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Zr1 Zr+4 0.8561 0.8561 0.8561 0.3 0.0
Fe2 Fe+3 0.5861 0.5861 0.5861 0.3 0.0
O4 O-2 0.5192 0.546 0.2049 1 0.0
O3 O-2 0.5821 0.3146 0.2661 1 0.0
O1 O-2 0.6442 0.502 0.4125 1 0.0
K2 K+1 0.0666 0.0666 0.0666 1 0.0
O2 O-2 0.7536 0.4776 0.1912 1 0.0
K1 K+1 0.2977 0.2977 0.2977 1 0.0
Fe1 Fe+3 0.8561 0.8561 0.8561 0.7 0.0
Zr2 Zr+4 0.5861 0.5861 0.5861 0.7 0.0
P1 P+5 0.6267 0.4576 0.2699 1 0.0
