data_global
_chemical_name_mineral 'Legrandite'
loop_
_publ_author_name
'McLean W J'
'Anthony J W'
'Finney J J'
'Laughon R B'
_journal_name_full 'American Mineralogist'
_journal_volume 56
_journal_year 1971
_journal_page_first 1147
_journal_page_last 1154
_publ_section_title
;
 The crystal structure of legrandite
;
_database_code_amcsd 249
_chemical_formula_sum 'As Zn2 O6'
_cell_length_a 12.805
_cell_length_b 7.933
_cell_length_c 10.215
_cell_angle_alpha 90.0
_cell_angle_beta 104.388
_cell_angle_gamma 90.0
_cell_volume 1005.115
_exptl_crystal_density_diffrn  3.987
_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
As1   0.1499  0.0548  0.2202
As2   0.3853  0.4221  0.214
Zn1   0.4031  0.05  0.3896
Zn2   0.2529  0.3314  0.4625
Zn3   0.362  0.8063  0.1282
Zn4   0.01  0.2417  0.4408
O1   0.269  0.955  0.26
O2   0.14  0.159  0.073
O3   0.133  0.188  0.34
O4   0.05  0.913  0.2
O5   0.479  0.95  0.241
O6   0.352  0.344  0.057
O7   0.344  0.29  0.32
O8   0.32  0.608  0.218
O9   0.081  0.534  0.143
O10   0.448  0.663  0.014
O11   0.275  0.578  0.468
O12   0.089  0.731  0.435
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
As1   0.00646  0.00469  0.00405  -0.00038  -0.00012  0.00076
As2   0.00646  0.00481  0.0038  0.00051  0.00063  -0.00139
Zn1   0.01115  0.01089  0.00899  -0.00038  -0.00076  0.00025
Zn2   0.00798  0.01077  0.01013  -0.00089  0.0005  -0.00076
Zn3   0.0133  0.00633  0.00988  0.00051  -0.00063  0.00228
Zn4   0.01153  0.01545  0.01241  -0.00012  0.00266  -0.00089
O1   0.01596  0.01026  0.00836  0.00671  -0.00114  -0.00367
O2   0.01051  0.01051  0.00355  0.00481  -0.00481  -0.00253
O3   0.00164  0.02989  0.00886  -0.00494  0.0  -0.00367
O4   0.01963  0.0114  0.0114  -0.01089  0.00608  -0.00798
O5   0.01266  0.01064  0.01089  -0.00431  0.00507  -0.01039
O6   0.02761  0.01343  -0.00279  -0.00291  0.00595  -0.00988
O7   0.01254  0.00545  0.00785  -0.00215  0.00988  0.01621
O8   0.01697  0.01165  0.01  0.00519  0.00342  0.00279
O9   0.02393  0.0209  0.03002  -0.00203  0.00595  0.01203
O10   0.01076  0.01203  0.0081  0.00595  0.00165  -0.00063
O11   0.02457  0.02216  0.00608  0.00076  0.00899  -0.00291
O12   0.02103  0.03217  0.02698  0.0019  0.00253  0.00025