data_[Ba4As4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4039]
_cell_length_b [8.3204]
_cell_length_c [12.5142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaAsSe3]
_chemical_formula_sum '[Ba4 As4 Se12]'
_cell_volume [636.8508]
_cell_formula_units_Z [4]
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  0.2863  0.1063  0.7496  1.0
  As  As1  4  0.3732  0.6135  0.9323  1.0
  Se  Se2  4  0.1349  0.5066  0.7256  1.0
  Se  Se3  4  0.2136  0.7091  0.0377  1.0
  Se  Se4  4  0.3814  0.1940  0.0506  1.0
]