data_[Zr8Ta8Re8]
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 [Amm2]
_cell_length_a [8.8717]
_cell_length_b [5.5025]
_cell_length_c [9.3422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrTaRe]
_chemical_formula_sum '[Zr8 Ta8 Re8]'
_cell_volume [456.0554]
_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  4  0.1806  0.0000  0.3336  1.0
  Zr  Zr1  4  0.3030  0.0000  0.6677  1.0
  Ta  Ta2  4  0.2424  0.0000  0.0029  1.0
  Ta  Ta3  4  0.5000  0.2451  0.4129  1.0
  Re  Re4  4  0.0000  0.2421  0.5856  1.0
  Re  Re5  2  0.0000  0.0000  0.8289  1.0
  Re  Re6  2  0.5000  0.0000  0.1661  1.0
]