data_[Ta4V4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6794]
_cell_length_b [5.1159]
_cell_length_c [6.3928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TaVS]
_chemical_formula_sum '[Ta4 V4 S4]'
_cell_volume [178.0622]
_cell_formula_units_Z [4]
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
[
  Ta  Ta0  4  0.4595  0.2452  0.6132  1.0
  V  V1  4  0.1156  0.7496  0.5290  1.0
  S  S2  4  0.1563  0.0785  0.7891  1.0
]