#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/26/7222667.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_7222667
loop_
_publ_author_name
'Joergens, S.'
'Mewis, A.'
_publ_section_title
;
 Neue Chalcogenophosphate: KBaPS4, KBaPSe4 und Ba3PO4PSe4
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              431
_journal_page_last               436
_journal_volume                  60
_journal_year                    2005
_chemical_formula_sum            'Ba K P Se4'
_space_group_IT_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                   11.972
_cell_length_b                   6.973
_cell_length_c                   10.388
_cell_volume                     867.198
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Joergens_ZNBSEN_2005_1856.cif
_cod_data_source_block           Ba1K1P1Se4
_cod_original_cell_volume        867.1981
_cod_original_formula_sum        'Ba1 K1 P1 Se4'
_cod_database_code               7222667
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
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
Se1 Se-2 0.41901 0.25 0.77905 1 0.0
Se3 Se-2 0.91658 0.25 0.07451 1 0.0
Ba1 Ba+2 0.14756 0.25 0.88856 1 0.0
Se2 Se-2 0.28956 1.00409 0.10959 1 0.0
P1 P+5 0.8165 0.25 0.8962 1 0.0
K1 K+1 0.1057 0.25 0.3368 1 0.0
