data_[Ba1Sc1Re2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.0609]
_cell_length_b [4.0662]
_cell_length_c [7.8890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaScRe2]
_chemical_formula_sum '[Ba1 Sc1 Re2]'
_cell_volume [98.0816]
_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  0.4237  0.5000  0.7838  1
  Sc  Sc1  1  0.3161  0.0000  0.4079  1
  Re  Re2  1  0.0492  0.0000  0.0980  1
  Re  Re3  1  0.7110  0.5000  0.2103  1
]