monoc_1028.cif

#\#CIF1.1
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#               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
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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