data_1008730
_chemical_name_systematic          'Calcium dihydrogen tetrakis(phosphate(V))'
_chemical_formula_structural       'Ca H2 (P O3)4'
_chemical_formula_sum              'H2 Ca O12 P4'
_publ_section_title
;
Preparation and crystal structure of an acidic long-chain
polyphosphate: Ca H2 (P O3)4
;
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    621
_journal_year                      1995
_journal_page_first                506
_journal_page_last                 509
_cell_length_a                     5.686(1)
_cell_length_b                     9.676(4)
_cell_length_c                     8.844(3)
_cell_angle_alpha                  90
_cell_angle_beta                   92.35(2)
_cell_angle_gamma                  90
_cell_volume                       486.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  P5+    5.000
  O2-   -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
  Ca1   Ca2+   2 a 0. 0. 0. 1.  0 d
  P1    P5+    4 e 0.71337(4) 0.21375(3) 0.70018(3) 1.  0 d
  P2    P5+    4 e 0.38759(4) 0.22230(3) 0.44098(3) 1.  0 d
  O1    O2-    4 e 0.8624(1) 0.19127(8) 0.11754(9) 1.  0 d
  O2    O2-    4 e 0.8139(1) 0.41292(8) 0.27346(8) 1.  0 d
  O3    O2-    4 e 0.5795(1) 0.19490(8) 0.32061(8) 1.  0 d
  O4    O2-    4 e 0.4984(1) 0.84314(8) 0.40931(8) 1.  0 d
  O5    O2-    4 e 0.1801(1) 0.12789(9) 0.4003(1) 1.  0 d
  O6    O2-    4 e 0.3280(1) 0.36819(8) 0.4577(1) 1.  0 d
  H1    H1+    4 e 0.812(5) 0.559(3) 0.155(3) 1.  0 d
_refine_ls_R_factor_all            0.017