data_[Ta2Ru4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9138]
_cell_length_b [3.0999]
_cell_length_c [4.6902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaRu2Se]
_chemical_formula_sum '[Ta2 Ru4 Se2]'
_cell_volume [127.9394]
_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  0.0000  0.0000  0.5000  1
  Ru  Ru1  4  0.2322  0.5000  0.7302  1
  Se  Se2  2  0.0000  0.5000  0.0000  1
]