data_[Re4As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4970]
_cell_length_b [3.1657]
_cell_length_c [8.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Re2As3]
_chemical_formula_sum '[Re4 As6]'
_cell_volume [172.5505]
_cell_formula_units_Z [2]
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
[
  Re  Re0  2  0.1113  0.2500  0.6367  1
  Re  Re1  2  0.3120  0.2500  0.0096  1
  As  As2  2  0.0121  0.7500  0.8525  1
  As  As3  2  0.2764  0.7500  0.4721  1
  As  As4  2  0.4962  0.7500  0.2162  1
]