data_global
_chemical_name_mineral 'Zigrasite'
loop_
_publ_author_name
'Hawthorne F C'
'Simmons W B'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 74 
_journal_year 2010
_journal_page_first 567
_journal_page_last 575
_publ_section_title
;
 The crystal structure of zigrasite, MgZr(PO4)2(H2O)4,
 a heteropolyhedral framework structure
;
_database_code_amcsd 0014605
_chemical_compound_source 'Newry, Oxford County, Maine, USA'
_chemical_formula_sum 'Zr P2 Mg O12 H8'
_cell_length_a 5.3049
_cell_length_b 9.3372
_cell_length_c 9.6282
_cell_angle_alpha 97.348
_cell_angle_beta 91.534
_cell_angle_gamma 90.512
_cell_volume 472.790
_exptl_crystal_density_diffrn      2.652
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr   0.25362   0.74773   0.49040   0.00794
P(1)   0.26500   0.45008   0.68108   0.01290
P(2)   0.23232   0.06111   0.32252   0.01230
Mg(1)   0.00000   0.00000   0.00000   0.01850
Mg(2)   0.50000   0.50000   0.00000   0.01990
O(1)   0.31390   0.59030   0.61810   0.02340
O(2)   0.24020   0.48460   0.83890   0.01970
O(3)   0.48450   0.34580   0.64750   0.01950
O(4)   0.02200   0.37650   0.61760   0.02280
O(5)   0.00480   0.15460   0.36860   0.02190
O(6)   0.25390   0.05570   0.16410   0.01880
O(7)   0.47200   0.12730   0.39590   0.02010
O(8)   0.19090  -0.09290   0.36000   0.02000
O(9)   0.27100   0.87010   0.89350   0.02470
O(10)   0.13770   0.16310   0.89470   0.03100
O(11)   0.23050   0.39420   0.11490   0.02750
O(12)   0.34670   0.68780   0.08190   0.03130
H(1)   0.43600   0.91200   0.87700   0.08400
H(2)   0.20300   0.81900   0.80500   0.08400
H(3)   0.13500   0.26000   0.94700   0.08400
H(4)   0.11200   0.15600   0.79300   0.08400
H(5)   0.07500   0.44900   0.13300   0.08400
H(6)   0.27300   0.36000   0.20500   0.08400
H(7)   0.32000   0.76400   0.02200   0.08400
H(8)   0.42000   0.71700   0.17600   0.08400
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
Zr 0.00537 0.00899 0.00943 -0.00084 -0.00038 0.00079
P(1) 0.01040 0.01440 0.01370 -0.00100 -0.00050 0.00160
P(2) 0.01020 0.01320 0.01330 -0.00130 -0.00030 0.00140
Mg(1) 0.01260 0.02900 0.01390 -0.00300 -0.00100 0.00300
Mg(2) 0.01790 0.02420 0.01680 -0.00020 -0.00170 0.00040
O(1) 0.02250 0.02090 0.02800 -0.00040 0.00060 0.00730
O(2) 0.01730 0.02720 0.01400 0.00200 -0.00050 0.00100
O(3) 0.01650 0.02170 0.02050 0.00550 0.00250 0.00260
O(4) 0.01590 0.02540 0.02540 -0.00620 -0.00350 -0.00140
O(5) 0.01690 0.02330 0.02480 0.00350 0.00400 -0.00030
O(6) 0.01360 0.02860 0.01450 -0.00320 -0.00090 0.00430
O(7) 0.01620 0.02220 0.02130 -0.00560 -0.00320 0.00210
O(8) 0.02140 0.01440 0.02470 -0.00350 -0.00420 0.00540
O(9) 0.01600 0.03560 0.02180 -0.00260 0.00060 0.00140
O(10) 0.02980 0.03050 0.03330 -0.00920 -0.00130 0.00640
O(11) 0.02210 0.03120 0.03000 0.00120 0.00390 0.00560
O(12) 0.03540 0.03090 0.02700 0.00950 -0.00310 0.00180