data_global
_chemical_name_mineral 'Nitrocalcite'
loop_
_publ_author_name
'Leclaire A'
'Monier J C'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 33 
_journal_year 1977
_journal_page_first 1861
_journal_page_last 1866
_publ_section_title
;
 Liaisons hydrogene dans les cristaux de Ca(NO3)2*4H2Oalpha
;
_database_code_amcsd 0009594
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca N2 O10 H8'
_cell_length_a 6.2786
_cell_length_b 9.1551
_cell_length_c 14.8999
_cell_angle_alpha 90
_cell_angle_beta 106.22
_cell_angle_gamma 90
_cell_volume 822.374
_exptl_crystal_density_diffrn      1.907
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca   0.32775   0.41024   0.36704   1.00000 ?
N1   0.07165   0.37196   0.16956   1.00000 ?
O11   0.05757   0.48374   0.21718   1.00000 ?
O12   0.18733   0.26869   0.21202   1.00000 ?
O13  -0.02525   0.36516   0.08576   1.00000 ?
N2   0.48048   0.73285   0.40676   1.00000 ?
O21   0.54009   0.62111   0.45857   1.00000 ?
O22   0.54900   0.85477   0.43477   1.00000 ?
O23   0.35068   0.71221   0.32758   1.00000 ?
Ow1   0.59973   0.46279   0.28249   1.00000 ?
Ow2   0.03795   0.53620   0.41525   1.00000 ?
Ow3   0.08003   0.22224   0.39698   1.00000 ?
Ow4   0.57447   0.19691   0.38527   1.00000 ?
H11   0.62030   0.39340   0.25120   1.00000   0.04040
H12   0.58840   0.54130   0.24890   1.00000   0.06890
H21   0.02520   0.61300   0.41090   1.00000   0.04585
H22   0.07450   0.51480   0.46970   0.50000   0.04825
H23  -0.12260   0.50060   0.35750   0.50000   0.06358
H31   0.07650   0.14370   0.36610   1.00000   0.05003
H32   0.14110   0.18550   0.45060   1.00000   0.04331
H41   0.57890   0.14560   0.42200   1.00000   0.05421
H42   0.71030   0.20930   0.38610   1.00000   0.08068
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.02116 0.02191 0.01970 -0.00075 0.00607 -0.00192
N1 0.02629 0.02887 0.02509 -0.00442 0.00765 -0.00378
O11 0.05098 0.02883 0.02769 0.00967 0.00323 -0.00484
O12 0.04228 0.02492 0.04034 0.00350 0.00874 -0.00159
O13 0.04274 0.06238 0.02281 -0.00257 0.00236 -0.00982
N2 0.02644 0.02267 0.02312 -0.00196 0.00861 0.00206
O21 0.04524 0.02136 0.02447 -0.00263 0.00367 0.00405
O22 0.05294 0.02166 0.04003 -0.00909 0.00856 0.00020
O23 0.03132 0.03809 0.02344 0.00020 0.00385 0.00106
Ow1 0.04014 0.03261 0.04075 -0.00794 0.02185 -0.00936
Ow2 0.04215 0.02964 0.03723 0.00900 0.02080 0.00869
Ow3 0.05424 0.03066 0.03215 -0.01149 0.00992 -0.00212
Ow4 0.06796 0.05312 0.05682 0.02964 0.03740 0.02236