data_global
_chemical_name_mineral 'Vuagnatite'
loop_
_publ_author_name
'McNear E'
'Vincent M G'
'Parthe E'
_journal_name_full 'American Mineralogist'
_journal_volume 61 
_journal_year 1976
_journal_page_first 831
_journal_page_last 838
_publ_section_title
;
 The crystal structure of vuagnatite, CaAl(OH)SiO4
;
_database_code_amcsd 0000525
_chemical_formula_sum 'Ca Al Si O5 H'
_cell_length_a 7.055
_cell_length_b 8.542
_cell_length_c 5.683
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 342.479
_exptl_crystal_density_diffrn      3.416
_symmetry_space_group_name_H-M 'P 21 21 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-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_U_iso_or_equiv
Ca   0.36270   0.66460   0.02820 ?
Al   0.26100   0.99510   0.74290 ?
Si   0.61980   0.80950   0.51200 ?
O1   0.42930   0.92870   0.49090 ?
O2   0.78850   0.93140   0.56990 ?
O3   0.64680   0.71060   0.26770 ?
O4   0.61330   0.69340   0.74170 ?
O5   0.39550   0.93560   0.00430 ?
H   0.51400   0.98400   0.03200   0.03400
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 0.08100 0.05100 0.04700 0.00200 0.00300 0.00000
Al 0.07600 0.04300 0.02400 -0.00300 -0.00400 0.00700
Si 0.00630 0.04800 0.02300 0.00300 0.00100 0.00000
O1 0.07600 0.03700 0.04700 0.00900 -0.00800 -0.00300
O2 0.07500 0.08800 0.06000 -0.01600 -0.00100 0.01100
O3 0.08900 0.05900 0.03000 0.01100 -0.00500 -0.00400
O4 0.10300 0.06100 0.01800 0.00900 0.00400 0.00000
O5 0.06600 0.05000 0.04100 -0.01000 -0.00600 0.00800