data_global
_amcsd_formula_title 'Ca4Al6O13'
loop_
_publ_author_name
'Kahlenberg V'
'Fischer R X'
'Shaw C S J'
_journal_name_full 'American Mineralogist'
_journal_volume 85 
_journal_year 2000
_journal_page_first 1492
_journal_page_last 1496
_publ_section_title
;
 High-pressure Ca4Al6O13: An example of a calcium aluminate with three
 different types of coordination polyhedra for aluminum
;
_database_code_amcsd 0002575
_chemical_formula_sum 'Al6 Ca4 O13'
_cell_length_a 5.3002
_cell_length_b 17.7610
_cell_length_c 21.0887
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1985.224
_exptl_crystal_density_diffrn      3.548
_symmetry_space_group_name_H-M 'P c a n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,y,1/2+z'
  'x,-y,1/2-z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-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
_atom_site_U_iso_or_equiv
Al1   0.00000   0.00000   0.50000   0.00600
Al2   0.98460   0.00000   0.25000   0.00500
Al3   0.56350  -0.20340   0.37540   0.00500
Al4   0.00230  -0.28340   0.62480   0.00400
Al5   0.00400  -0.49040   0.62520   0.00600
Al6   0.89200  -0.20700   0.25730   0.00800
Al7   0.89860  -0.20680   0.49270   0.00800
Ca1   0.99330   0.09830   0.37500   0.01100
Ca2   0.00950  -0.08260   0.37530   0.00500
Ca3   0.47800  -0.08710   0.49430   0.00700
Ca4   0.47070  -0.08720   0.25620   0.00700
O1   0.75150   0.00450   0.43710   0.00600
O2   0.82030  -0.22450   0.17600   0.01300
O3   0.73830   0.00550   0.31180   0.00700
O4   0.82770  -0.22270   0.57470   0.01200
O5   0.23610   0.00850   0.31280   0.00500
O6   0.06920  -0.28670   0.28290   0.00700
O7   0.24840   0.00960   0.43820   0.00500
O8   0.46980  -0.10830   0.37510   0.00700
O9   0.57450  -0.21230   0.46760   0.00800
O10   0.00440  -0.11540   0.25960   0.00600
O11   0.02000  -0.11600   0.49050   0.00800
O12   0.99570  -0.38150   0.62410   0.01500
O13   0.89910  -0.20990   0.37590   0.01700