data_YZr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   147.21
_cell_angle_beta   125.7
_cell_angle_gamma   64.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Se
_chemical_formula_sum   'Y1 Zr2 Se1'
_cell_volume   95.64
_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
  Y  Y1  1  0.0  0.75  0.28  1.0
  Zr  Zr2  1  0.0  0.0  0.12  1.0
  Zr  Zr3  1  0.7  0.0  0.82  1.0
  Se  Se0  1  0.0  0.0  0.97  1.0

data_YZr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.51
_cell_length_c   6.04
_cell_angle_alpha   117.15
_cell_angle_beta   106.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Se
_chemical_formula_sum   'Y1 Zr2 Se1'
_cell_volume   95.64
_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
  Y  Y0  1  0.25  0.52  0.52  1.0
  Zr  Zr1  1  0.0  0.12  0.12  1.0
  Zr  Zr2  1  0.0  0.82  0.11  1.0
  Se  Se3  1  0.0  0.97  0.97  1.0

Y Zr Zr Se