data_[Ta6P4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.0336]
_cell_length_b [3.5117]
_cell_length_c [19.3527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta3(PSe)2]
_chemical_formula_sum '[Ta6 P4 Se4]'
_cell_volume [953.7375]
_cell_formula_units_Z [2]
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  2  0.0492  0.0000  0.4889  1
  Ta  Ta1  2  0.2224  0.5000  0.4723  1
  Ta  Ta2  2  0.3798  0.0000  0.5369  1
  P  P3  2  0.2037  0.0000  0.5591  1
  P  P4  2  0.3872  0.5000  0.4408  1
  Se  Se5  2  0.0857  0.5000  0.3885  1
  Se  Se6  2  0.4675  0.5000  0.6134  1
]