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monoc_1028.cif
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monoc_1028.cif
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#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_V3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96052850731
_cell_length_b 6.87439263252
_cell_length_c 7.29080071546
_cell_angle_alpha 116.420844227
_cell_angle_beta 105.760174305
_cell_angle_gamma 90.000000041
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Te4
_chemical_formula_sum 'V3 Te4'
_cell_volume 169.394406832
_cell_formula_units_Z 1
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_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.255785 0.293612 0.511571 0 . 1
V V2 1 0.744215 0.706388 0.488429 0 . 1
V V3 1 0.000000 0.000000 0.000000 0 . 1
Te Te4 1 0.636694 0.976307 0.273389 0 . 1
Te Te5 1 0.363306 0.023693 0.726611 0 . 1
Te Te6 1 0.111167 0.452540 0.222334 0 . 1
Te Te7 1 0.888833 0.547460 0.777666 0 . 1