data_[Zr2Ta1Re1]
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
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2546]
_cell_length_b [3.2546]
_cell_length_c [7.3752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Zr2TaRe]
_chemical_formula_sum '[Zr2 Ta1 Re1]'
_cell_volume [78.1236]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.9861  1.0
  Zr  Zr1  1  0.5000  0.5000  0.2804  1.0
  Ta  Ta2  1  0.5000  0.5000  0.7168  1.0
  Re  Re3  1  0.0000  0.0000  0.5167  1.0
]