data_1528679
_publ_section_title
;
 On the polymorphism of Ca Al2 O4 - structural investigations of two high
 pressure modifications
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              589
_journal_page_last               597
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'Al2 Ca O4'
_chemical_name_systematic        'Ca Al2 O4'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.36
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.556
_cell_length_b                   3.7627
_cell_length_c                   7.056
_cell_volume                     144.620
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Lazic_SSSCFJ_2006_1140.cif
_cod_data_source_block           Al2Ca1O4
_cod_original_cell_volume        144.6198
_cod_chemical_formula_sum_orig   'Al2 Ca1 O4'
_cod_database_code               1528679
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O3 O-2 0.6377 0.25 0.0746 1 0.0
O4 O-2 0.1361 0.25 0.0713 1 0.0
Al2 Al+3 0.3434 0.25 0.8882 1 0.0
Ca1 Ca+2 0.7309 0.25 0.4273 1 0.0
O2 O-2 0.5472 0.25 0.6968 1 0.0
O1 O-2 0.0612 0.25 0.6934 1 0.0
Al1 Al+3 0.8454 0.25 0.871 1 0.0
