data_ZrBeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   36.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeSe2
_chemical_formula_sum   'Zr1 Be1 Se2'
_cell_volume   72.3
_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
  Zr  Zr3  1  0.81  0.0  0.15  1.0
  Be  Be0  1  0.0  0.0  0.25  1.0
  Se  Se1  1  0.0  0.0  0.55  1.0
  Se  Se2  1  0.81  0.0  0.66  1.0

data_ZrBeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.62
_cell_length_c   5.81
_cell_angle_alpha   108.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeSe2
_chemical_formula_sum   'Zr1 Be1 Se2'
_cell_volume   72.3
_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
  Zr  Zr0  1  0.19  0.15  0.15  1.0
  Be  Be1  1  0.0  0.25  0.25  1.0
  Se  Se2  1  0.0  0.55  0.55  1.0
  Se  Se3  1  0.19  0.66  0.66  1.0

Zr Be Se Se