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rhomb_3478_conv.cif
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rhomb_3478_conv.cif
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# generated using pymatgen
data_AlCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87668360
_cell_length_b 2.87668360
_cell_length_c 17.09444848
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuO2
_chemical_formula_sum 'Al3 Cu3 O6'
_cell_volume 122.509542756
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al1 1 0.666667 0.333333 0.833333 1
Al Al2 1 0.333333 0.666667 0.166667 1
Al Al3 1 0.000000 0.000000 0.500000 1
Cu Cu4 1 0.000000 0.000000 0.000000 1
Cu Cu5 1 0.666667 0.333333 0.333333 1
Cu Cu6 1 0.333333 0.666667 0.666667 1
O O7 1 0.000000 0.000000 0.890001 1
O O8 1 0.000000 0.000000 0.109999 1
O O9 1 0.666667 0.333333 0.223334 1
O O10 1 0.666667 0.333333 0.443333 1
O O11 1 0.333333 0.666667 0.556667 1
O O12 1 0.333333 0.666667 0.776666 1