data_[Sr1Ta1B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ta  1.5000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.1330]
_cell_length_b [3.1330]
_cell_length_c [7.8540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SrTaB4]
_chemical_formula_sum '[Sr1 Ta1 B4]'
_cell_volume [66.7622]
_cell_formula_units_Z [1]
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
[
  Sr  Sr0  1  0.0000  0.0000  0.5000  1
  Ta  Ta1  1  0.0000  0.0000  0.0000  1
  B  B2  4  0.3333  0.6667  0.2113  1
]