#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008830.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_1008830
loop_
_publ_author_name
'Berthet, G'
'Joubert, J C'
'Bertaut, E F'
_publ_section_title
;
Vacancies ordering in new metastable orthophosphates (Co3 ) P2 O8 and
(Mg3 ) P2 O8 with olivin-related structure
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              98
_journal_page_last               105
_journal_volume                  136
_journal_year                    1972
_chemical_formula_structural     'Mg3 (P O4)2'
_chemical_formula_sum            'Mg3 O8 P2'
_chemical_name_systematic        'Magnesium phosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2bc'
_symmetry_space_group_name_H-M   'P 1 1 21/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.99
_cell_formula_units_Z            2
_cell_length_a                   5.911(20)
_cell_length_b                   10.214(30)
_cell_length_c                   4.734(20)
_cell_volume                     285.8
_refine_ls_R_factor_all          0.12
_cod_database_code               1008830
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,1/2+z
-x,-y,-z
x,1/2+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
Mg1 Mg2+ 2 d 0.5 0. 0. 1. 0 d
Mg2 Mg2+ 4 e 0.263(8) 0.277(8) -0.023(8) 1. 0 d
P1 P5+ 4 e 0.242(8) 0.103(8) 0.426(8) 1. 0 d
O1 O2- 4 e 0.266(8) 0.079(8) 0.746(8) 1. 0 d
O2 O2- 4 e 0.239(8) 0.453(8) 0.202(8) 1. 0 d
O3 O2- 4 e 0.059(8) 0.190(8) 0.350(8) 1. 0 d
O4 O2- 4 e 0.439(8) 0.145(8) 0.272(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
P5+ 5.000
O2- -2.000
