data_global
_chemical_name_mineral 'Anorthite'
loop_
_publ_author_name
'Angel R J'
_journal_name_full 'American Mineralogist'
_journal_volume 73 
_journal_year 1988
_journal_page_first 1114
_journal_page_last 1119
_publ_section_title
;
 High-pressure structure of anorthite
 Sample: P = 25 kbar
;
_database_code_amcsd 0001195
_chemical_compound_source 'Val Pasmeda, Austria'
_chemical_formula_sum 'Ca.5 Si Al O4'
_cell_length_a 8.082
_cell_length_b 12.767
_cell_length_c 14.032
_cell_angle_alpha 92.79
_cell_angle_beta 115.77
_cell_angle_gamma 91.68
_cell_volume 1300.269
_exptl_crystal_density_diffrn      2.842
_symmetry_space_group_name_H-M 'I -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Caooo   0.26300   0.98700   0.08620   0.50000   0.00760
Cazoo   0.26400   0.02800   0.54220   0.50000   0.00253
Caoio   0.77400   0.53900   0.54070   0.50000   0.01013
Cazio   0.75900   0.50600   0.07420   0.50000   0.00507
Si1oo   0.00960   0.15690   0.10320   1.00000   0.00507
Al1oz  -0.00110   0.16410   0.61320   1.00000   0.00507
Al1mo  -0.00200   0.81200   0.11890   1.00000   0.00760
Si1mz   0.00430   0.81800   0.61200   1.00000   0.00633
Al2oo   0.69100   0.11400   0.16340   1.00000   0.00760
Si2oz   0.66880   0.10100   0.65270   1.00000   0.01013
Si2mo   0.67100   0.88070   0.18190   1.00000   0.00760
Al2mz   0.67900   0.87220   0.67430   1.00000   0.00633
Oa1o   0.01300   0.11800  -0.00700   1.00000   0.01773
Oa1z  -0.00700   0.12800   0.48800   1.00000   0.01520
Oa2o   0.56800   0.98900   0.13700   1.00000   0.01013
Oa2z   0.57100   0.98800   0.64100   1.00000   0.00253
Oboo   0.82400   0.09200   0.09200   1.00000   0.02026
Oboz   0.80200   0.10300   0.59500   1.00000   0.02280
Obmo   0.81200   0.85500   0.12800   1.00000   0.02406
Obmz   0.81600   0.85300   0.61500   1.00000   0.03040
Ocoo   0.00800   0.27300   0.13500   1.00000   0.01393
Ocoz   0.00600   0.29400   0.64800   1.00000   0.00760
Ocmo   0.00900   0.68100   0.10800   1.00000   0.01013
Ocmz   0.00300   0.69000   0.59900   1.00000   0.01393
Odoo   0.18700   0.10000   0.18300   1.00000   0.02026
Odoz   0.20600   0.10800   0.69200   1.00000   0.02406
Odmo   0.18700   0.86500   0.22300   1.00000   0.03546
Odmz   0.19800   0.86800   0.70800   1.00000   0.03673