data_[Zr16Ta8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5355]
_cell_length_b [4.8698]
_cell_length_c [12.3409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3102]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr2Ta]
_chemical_formula_sum '[Zr16 Ta8]'
_cell_volume [512.5496]
_cell_formula_units_Z [8]
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
[
  Zr  Zr0  2  0.0942  0.7500  0.5321  1
  Zr  Zr1  2  0.1015  0.7500  0.0332  1
  Zr  Zr2  2  0.2370  0.2500  0.6380  1
  Zr  Zr3  2  0.2407  0.2500  0.8879  1
  Zr  Zr4  2  0.4062  0.7500  0.1954  1
  Zr  Zr5  2  0.4175  0.7500  0.4425  1
  Zr  Zr6  2  0.4358  0.7500  0.6938  1
  Zr  Zr7  2  0.4512  0.7500  0.9385  1
  Ta  Ta8  2  0.0845  0.7500  0.2835  1
  Ta  Ta9  2  0.0937  0.7500  0.7786  1
  Ta  Ta10  2  0.2114  0.2500  0.1509  1
  Ta  Ta11  2  0.2240  0.2500  0.3773  1
]