data_[Ba2Ta2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5350]
_cell_length_b [3.9335]
_cell_length_c [7.1679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTaSe2]
_chemical_formula_sum '[Ba2 Ta2 Se4]'
_cell_volume [202.9208]
_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
[
  Ba  Ba0  2  0.0000  0.5000  0.0000  1
  Ta  Ta1  2  0.0000  0.0000  0.5000  1
  Se  Se2  4  0.2318  0.5000  0.6871  1
]