data_[Ba1Zr1Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2874]
_cell_length_b [5.2964]
_cell_length_c [5.3095]
_cell_angle_alpha [89.8914]
_cell_angle_beta [89.9142]
_cell_angle_gamma [89.9613]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaZrSe3]
_chemical_formula_sum '[Ba1 Zr1 Se3]'
_cell_volume [148.6865]
_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  0.9986  0.9985  0.9987  1.0
  Zr  Zr1  1  0.4766  0.4901  0.4767  1.0
  Se  Se2  1  0.4883  0.9985  0.5027  1.0
  Se  Se3  1  0.4926  0.5013  0.9934  1.0
  Se  Se4  1  0.9838  0.5116  0.5185  1.0
]