data_[Pr6Be2Cr2S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Be  1.5700  1.0500  0.5900
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.9406]
_cell_length_b [9.9406]
_cell_length_c [6.0647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Pr3BeCrS7]
_chemical_formula_sum '[Pr6 Be2 Cr2 S14]'
_cell_volume [518.9967]
_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
[
  Pr  Pr0  6  0.1530  0.3917  0.2324  1
  Be  Be1  2  0.3333  0.6667  0.6454  1
  Cr  Cr2  2  0.0000  0.0000  0.0419  1
  S  S3  6  0.0870  0.2195  0.7977  1
  S  S4  6  0.1058  0.5814  0.5210  1
  S  S5  2  0.3333  0.6667  0.9914  1
]