data_[Ba4Re4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Re  1.9000  1.3500  0.7125
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [5.7561]
_cell_length_b [11.8927]
_cell_length_c [18.2869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [BaReAs2]
_chemical_formula_sum '[Ba4 Re4 As8]'
_cell_volume [1251.8467]
_cell_formula_units_Z [4]
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  4  0.0000  0.2500  0.4101  1
  Re  Re1  4  0.2500  0.0000  0.5000  1
  As  As2  8  0.0000  0.1068  0.5821  1
]