#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007080.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_1007080
loop_
_publ_author_name
'Masse, R'
'Grenier, J C'
'Durif, A'
_publ_section_title
;
Trimetaphosphates mixtes N H₄ M(II) P₃ O₉ isomorphes de la
benitoite
;
_journal_coden_ASTM              BSCFAS
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_page_first              1741
_journal_page_last               1742
_journal_volume                  1968
_journal_year                    1968
_chemical_formula_structural     'K Mg P3 O9'
_chemical_formula_sum            'K Mg O9 P3'
_chemical_name_systematic        'Potassium magnesium catena-phosphate'
_space_group_IT_number           188
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      188
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.605
_cell_length_b                   6.605
_cell_length_c                   9.772
_cell_volume                     369.2
_refine_ls_R_factor_all          0.09
_cod_database_code               1007080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-y,-x,-z
y-x,y,-z
x,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
K1 K1+ 2 e 0.6667 0.3333 0. 1. 0 d
Mg1 Mg2+ 2 c 0.3333 0.6667 0. 1. 0 d
P1 P5+ 6 k 0.223 -0.057 0.25 1. 0 d
O1 O2- 6 k 0.258 0.192 0.25 1. 0 d
O2 O2- 12 l 0.323 -0.08 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Mg2+ 2.000
P5+ 5.000
O2- -2.000
