data_[Ba2Ce2Be2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ce  1.1200  1.8500  1.0800
  Be  1.5700  1.0500  0.5900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2841]
_cell_length_b [6.4350]
_cell_length_c [8.5443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCeBeS4]
_chemical_formula_sum '[Ba2 Ce2 Be2 S8]'
_cell_volume [327.5603]
_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  2  0.2655  0.2500  0.0668  1.0
  Ce  Ce1  2  0.2343  0.2500  0.5555  1.0
  Be  Be2  2  0.2193  0.7500  0.3213  1.0
  S  S3  4  0.0066  0.5022  0.7197  1.0
  S  S4  2  0.4057  0.7500  0.1549  1.0
  S  S5  2  0.4201  0.7500  0.5691  1.0
]