data_[Ta8Pt4Se28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5236]
_cell_length_b [3.5814]
_cell_length_c [19.0035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2PtSe7]
_chemical_formula_sum '[Ta8 Pt4 Se28]'
_cell_volume [992.9522]
_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  0.1594  0.0000  0.3974  1.0
  Ta  Ta1  4  0.2331  0.0000  0.0921  1.0
  Pt  Pt2  4  0.1976  0.5000  0.2099  1.0
  Se  Se3  4  0.0437  0.5000  0.4162  1.0
  Se  Se4  4  0.0844  0.5000  0.2916  1.0
  Se  Se5  4  0.0925  0.0000  0.1285  1.0
  Se  Se6  4  0.1497  0.5000  0.9888  1.0
  Se  Se7  4  0.1550  0.0000  0.8294  1.0
  Se  Se8  4  0.2047  0.0000  0.5519  1.0
  Se  Se9  4  0.2322  0.5000  0.6930  1.0
]