data_[Re6Te6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3315]
_cell_length_b [7.0414]
_cell_length_c [19.7485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ReTeAs]
_chemical_formula_sum '[Re6 Te6 As6]'
_cell_volume [1297.6101]
_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
[
  Re  Re0  4  0.1072  0.3115  0.5091  1
  Re  Re1  2  0.3732  0.0000  0.5455  1
  Te  Te2  4  0.1920  0.2179  0.3791  1
  Te  Te3  2  0.1164  0.0000  0.5991  1
  As  As4  4  0.3679  0.2982  0.4798  1
  As  As5  2  0.0848  0.5000  0.6195  1
]