data_[Ta12Mo3Se30]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4464]
_cell_length_b [3.4464]
_cell_length_c [103.4766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ta4MoSe10]
_chemical_formula_sum '[Ta12 Mo3 Se30]'
_cell_volume [1064.3838]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.2000  1.0
  Ta  Ta1  3  0.0000  0.0000  0.3997  1.0
  Ta  Ta2  3  0.0000  0.0000  0.6001  1.0
  Ta  Ta3  3  0.0000  0.0000  0.7999  1.0
  Mo  Mo4  3  0.0000  0.0000  0.0000  1.0
  Se  Se5  3  0.0000  0.0000  0.0501  1.0
  Se  Se6  3  0.0000  0.0000  0.0827  1.0
  Se  Se7  3  0.0000  0.0000  0.2505  1.0
  Se  Se8  3  0.0000  0.0000  0.2831  1.0
  Se  Se9  3  0.0000  0.0000  0.4503  1.0
  Se  Se10  3  0.0000  0.0000  0.4829  1.0
  Se  Se11  3  0.0000  0.0000  0.6509  1.0
  Se  Se12  3  0.0000  0.0000  0.6825  1.0
  Se  Se13  3  0.0000  0.0000  0.8503  1.0
  Se  Se14  3  0.0000  0.0000  0.8829  1.0
]