data_[Ta4Ga4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9216]
_cell_length_b [4.0607]
_cell_length_c [11.9562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaGaSe3]
_chemical_formula_sum '[Ta4 Ga4 Se12]'
_cell_volume [627.3547]
_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  0.0947  0.0000  0.2879  1
  Ga  Ga1  4  0.1075  0.5000  0.9157  1
  Se  Se2  4  0.0864  0.0000  0.7436  1
  Se  Se3  4  0.1424  0.5000  0.3976  1
  Se  Se4  4  0.1724  0.0000  0.1079  1
]