data_[Ba1Zr1Ta2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.4426]
_cell_length_b [3.4455]
_cell_length_c [8.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaZrTa2]
_chemical_formula_sum '[Ba1 Zr1 Ta2]'
_cell_volume [105.8409]
_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
[
  Ba  Ba0  1  0.6099  0.5000  0.7722  1
  Zr  Zr1  1  0.1312  0.0000  0.4185  1
  Ta  Ta2  1  0.1276  0.0000  0.0794  1
  Ta  Ta3  1  0.6312  0.5000  0.2299  1
]