data_[Zr4Be2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [4.1658]
_cell_length_b [4.9784]
_cell_length_c [7.0360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Zr2BeSe]
_chemical_formula_sum '[Zr4 Be2 Se2]'
_cell_volume [145.9191]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.9639  1
  Zr  Zr1  2  0.0000  0.5000  0.2964  1
  Be  Be2  2  0.0000  0.0000  0.5373  1
  Se  Se3  2  0.0000  0.5000  0.7025  1
]