data_[Re4As3Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.8199]
_cell_length_b [6.1546]
_cell_length_c [18.9036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Re4As3Se4]
_chemical_formula_sum '[Re4 As3 Se4]'
_cell_volume [677.1039]
_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
[
  Re  Re0  2  0.9939  0.2354  0.5140  1
  Re  Re1  1  0.3642  0.0000  0.5021  1
  Re  Re2  1  0.3782  0.5000  0.5085  1
  As  As3  2  0.2503  0.2591  0.4053  1
  As  As4  1  0.0943  0.5000  0.6118  1
  Se  Se5  2  0.6102  0.2382  0.5854  1
  Se  Se6  1  0.7561  0.0000  0.4308  1
  Se  Se7  1  0.7599  0.5000  0.4376  1
]