#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$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
_chemical_name_systematic          'Ammonium diberyllium triphosphate'
_chemical_formula_structural       'N H4 P3 BE2 O10'
_chemical_formula_sum            'Be2 H4 N O10 P3'
_[local]_cod_chemical_formula_sum_orig 'H4 Be2 N O10 P3'
_publ_section_title                'Phosphoberyllate d'ammonium'
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
  'Coing-Boyat, J'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                203
_journal_page_last                 205
_cell_length_a                     12.202(8)
_cell_length_b                     8.645(3)
_cell_length_c                     8.949(3)
_cell_angle_alpha                  90
_cell_angle_beta                   117.41(5)
_cell_angle_gamma                  90
_cell_volume                       838.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  O2-   -2.000
  N3-   -3.000
  Be2+   2.000
  H1+    1.000
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.  0 d
  Be1   Be2+   8 f 0.2561(1) 0.4580(1) 0.4390(1) 1.  0 d
  H1    H1+    4 e -1. -1. -1. 4.  0 dum
_refine_ls_R_factor_all            0.02
_cod_database_code 1007009
_journal_paper_doi 10.1107/S0567740877003070