data_global
_chemical_name_mineral 'Loomisite'
loop_
_publ_author_name
'Yang H'
'Gu X'
'Gibbs R B'
'Downs R T'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 87 
_journal_year 2023
_journal_page_first 79
_journal_page_last 85
_publ_section_title
;
 Loomisite, Ba[Be2P2O8]*H2O, the first natural example with the zeolite ABW-type framework,
 from Keystone, Pennington County, South Dakota, USA
;
_database_code_amcsd 0021209
_chemical_compound_source 'Keystone, Pennington County, South Dakota, USA'
_chemical_formula_sum 'Ba.964 Be2 P2 O9 H2'
_cell_length_a 7.6292
_cell_length_b 9.4287
_cell_length_c 4.7621
_cell_angle_alpha 90
_cell_angle_beta 91.272
_cell_angle_gamma 90
_cell_volume 342.470
_exptl_crystal_density_diffrn      3.475
_symmetry_space_group_name_H-M 'P 1 n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,-y,1/2+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
Ba   0.88734   0.73833   0.56787   0.96400   0.01263
Be1   0.43732   0.87949   0.62039   1.00000   0.00849
Be2   0.16292   0.61450   0.09016   1.00000   0.00989
P1   0.22666   0.91752   0.10378   1.00000   0.00729
P2   0.36880   0.57727   0.60900   1.00000   0.00795
O1   0.12570   0.78113   0.02633   1.00000   0.00995
O2   0.39818   0.92866  -0.06038   1.00000   0.01383
O3   0.26988   0.91835   0.42168   1.00000   0.01281
O4   0.11310   0.04449   0.02731   1.00000   0.01242
O5   0.48160   0.71017   0.59996   1.00000   0.01367
O6   0.47507   0.44982   0.50852   1.00000   0.00809
O7   0.31492   0.54652   0.91637   1.00000   0.01377
O8   0.19860   0.59038   0.42974   1.00000   0.00824
Wat9   0.70812   0.77251   0.06672   1.00000   0.01945
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
Ba 0.01484 0.01315 0.00984 0.00450 -0.00153 -0.00024
Be1 0.00652 0.00907 0.00981 0.00580 -0.00129 0.00025
Be2 0.00338 0.01820 0.00807 -0.00410 -0.00015 0.00189
P1 0.00779 0.00712 0.00700 -0.00153 0.00065 0.00046
P2 0.01027 0.00739 0.00621 0.00166 0.00047 -0.00016
O1 0.01083 0.00882 0.01019 0.00089 0.00004 0.00529
O2 0.01129 0.02027 0.00968 0.01236 -0.00573 -0.00333
O3 0.01320 0.01494 0.01011 0.01038 -0.00380 -0.00015
O4 0.01876 0.00544 0.01325 0.00275 0.00452 0.00132
O5 0.00986 0.00456 0.02673 -0.00018 0.00383 -0.00126
O6 0.00497 0.00679 0.01267 0.00174 0.00400 -0.00431
O7 0.02256 0.01285 0.00585 0.00801 -0.00056 0.00556
O8 0.00582 0.00934 0.00962 -0.00130 0.00113 0.00015
Wat9 0.02026 0.02733 0.01096 0.01050 0.00454 -0.00831