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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007161.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_1007161
loop_
_publ_author_name
'Masse, R'
'Durif, A'
_publ_section_title
;
Chemical preparation and crystal structure refinement of K Ba P O₄
monophosphate
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              574
_journal_page_last               576
_journal_paper_doi               10.1016/0022-4596(87)90270-2
_journal_volume                  71
_journal_year                    1987
_chemical_formula_structural     'K Ba P O4'
_chemical_formula_sum            'Ba K O4 P'
_chemical_name_systematic        'Potassium barium phosphate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.709(4)
_cell_length_b                   5.663(4)
_cell_length_c                   9.972(5)
_cell_volume                     435.3
_refine_ls_R_factor_all          0.016
_cod_database_code               1007161
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-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
Ba1 Ba2+ 4 c -0.00928(2) 0.25 0.19501(2) 1. 0 d
P1 P5+ 4 c 0.2361(1) 0.25 0.91761(9) 1. 0 d
K1 K1+ 4 c 0.1619(1) 0.25 0.58597(9) 1. 0 d
O1 O2- 8 d 0.1976(2) -0.0268(3) 0.3460(2) 1. 0 d
O2 O2- 4 c 0.0358(3) 0.25 0.9164(3) 1. 0 d
O3 O2- 4 c 0.3015(3) 0.25 0.0643(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
P5+ 5.000
K1+ 1.000
O2- -2.000
