data_[Ba6Pr4Er2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5550]
_cell_length_b [13.0982]
_cell_length_c [7.8494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Pr2ErSe6]
_chemical_formula_sum '[Ba6 Pr4 Er2 Se12]'
_cell_volume [735.5920]
_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
[
  Ba  Ba0  4  0.0000  0.1705  0.5000  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  Pr  Pr2  4  0.0000  0.3346  0.0000  1.0
  Er  Er3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2329  0.8394  0.2178  1.0
  Se  Se5  4  0.2462  0.0000  0.7787  1.0
]