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#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007009.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_1007009
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Coing-Boyat, J'
'Guitel, J C'
_publ_section_title              'Phosphoberyllate d'ammonium'
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              203
_journal_page_last               205
_journal_paper_doi               10.1107/S0567740877003070
_journal_volume                  33
_journal_year                    1977
_chemical_formula_structural     'N H4 P3 BE2 O10'
_chemical_formula_sum            'Be2 H4 N O10 P3'
_chemical_name_systematic        'Ammonium diberyllium triphosphate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.41(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.202(8)
_cell_length_b                   8.645(3)
_cell_length_c                   8.949(3)
_cell_volume                     838.0
_refine_ls_R_factor_all          0.02
_cod_original_formula_sum        'H4 Be2 N O10 P3'
_cod_database_code               1007009
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+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
P1 P5+ 8 f 0.18242(2) 0.18581(2) 0.24572(3) 1. 0 d
P2 P5+ 4 e 0. 0.38353(3) 0.25 1. 0 d
O1 O2- 8 f 0.19488(7) 0.11733(7) 0.10003(8) 1. 0 d
O2 O2- 8 f 0.27552(6) 0.31104(7) 0.33844(9) 1. 0 d
O3 O2- 8 f 0.17066(6) 0.06620(3) 0.36050(8) 1. 0 d
O4 O2- 8 f 0.04893(6) 0.27255(8) 0.15290(8) 1. 0 d
O5 O2- 8 f 0.10564(6) 0.47539(8) 0.37725(9) 1. 0 d
N1 N3- 4 e 0. 0.8026(2) 0.25 1. 4 d
Be1 Be2+ 8 f 0.2561(1) 0.4580(1) 0.4390(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
N3- -3.000
Be2+ 2.000