data_[Ta6Be6Re6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [11.4837]
_cell_length_b [3.2109]
_cell_length_c [6.6785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [TaBeRe]
_chemical_formula_sum '[Ta6 Be6 Re6]'
_cell_volume [246.2570]
_cell_formula_units_Z [6]
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
[
  Ta  Ta0  4  0.0526  0.0000  0.7464  1
  Ta  Ta1  2  0.2500  0.0000  0.1585  1
  Be  Be2  4  0.0882  0.5000  0.0535  1
  Be  Be3  2  0.2500  0.0000  0.5465  1
  Re  Re4  4  0.1205  0.5000  0.4176  1
  Re  Re5  2  0.2500  0.5000  0.8028  1
]