data_[Ba1Sr3Zr4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.0820]
_cell_length_b [4.0200]
_cell_length_c [14.8108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaSr3(ZrSe3)4]
_chemical_formula_sum '[Ba1 Sr3 Zr4 Se12]'
_cell_volume [540.7392]
_cell_formula_units_Z [1]
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  1  0.0668  0.5000  0.8237  1.0
  Sr  Sr1  1  0.4437  0.0000  0.3215  1.0
  Sr  Sr2  1  0.5615  0.5000  0.6762  1.0
  Sr  Sr3  1  0.9399  0.0000  0.1782  1.0
  Zr  Zr4  1  0.1728  0.0000  0.5526  1.0
  Zr  Zr5  1  0.3313  0.5000  0.0631  1.0
  Zr  Zr6  1  0.6632  0.0000  0.9425  1.0
  Zr  Zr7  1  0.8301  0.5000  0.4421  1.0
  Se  Se8  1  0.0182  0.0000  0.3911  1.0
  Se  Se9  1  0.1588  0.0000  0.9973  1.0
  Se  Se10  1  0.2107  0.5000  0.2221  1.0
  Se  Se11  1  0.2992  0.0000  0.7109  1.0
  Se  Se12  1  0.3404  0.5000  0.4826  1.0
  Se  Se13  1  0.4713  0.5000  0.8949  1.0
  Se  Se14  1  0.5219  0.0000  0.1098  1.0
  Se  Se15  1  0.6624  0.0000  0.5122  1.0
  Se  Se16  1  0.7122  0.5000  0.2814  1.0
  Se  Se17  1  0.7786  0.0000  0.7816  1.0
  Se  Se18  1  0.8325  0.5000  0.0121  1.0
  Se  Se19  1  0.9845  0.5000  0.6043  1.0
]