data_[Ba1Zr1Re2]
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
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.0598]
_cell_length_b [4.0282]
_cell_length_c [8.0080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaZrRe2]
_chemical_formula_sum '[Ba1 Zr1 Re2]'
_cell_volume [98.6832]
_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  0.6618  0.5000  0.2200  1
  Zr  Zr1  1  0.8513  0.0000  0.5918  1
  Re  Re2  1  0.0640  0.0000  0.9026  1
  Re  Re3  1  0.4229  0.5000  0.7856  1
]