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orac_632475.cif
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orac_632475.cif
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# generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M Amm2
_cell_length_a 3.53724121
_cell_length_b 3.17906634
_cell_length_c 9.90328787
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 38
_chemical_formula_structural NbS2
_chemical_formula_sum 'Nb2 S4'
_cell_volume 111.363704602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
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
Nb Nb1 2 0.500000 0.000000 0.030965 1
S S2 2 0.000000 0.000000 0.626327 1
S S3 2 0.500000 0.000000 0.348960 1