data_30000105
loop_
_publ_author_name
'Mariela M. Nolasco'
'Pedro D. Vaz'
'Paulo Ribeiro-Claro'
_publ_section_title
;
 Egyptian Blue (optimized, PBE)
;
_journal_name_full               'To be published in Chem. Mat.'
_chemical_formula_sum            'Ca Cu O10 Si4'
_space_group_name_Hall           'P 4ab 2n -1ab'
_space_group_name_H-M_alt        'P 4/n c c :1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   7.3766
_cell_length_b                   7.3766
_cell_length_c                   15.4347
_cell_volume                     839.867
_tcod_database_code              30000105
_cod_hold_until_date             2023-05-29
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?