data_ZrSc2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Se
_chemical_formula_sum   'Zr1 Sc2 Se1'
_cell_volume   84.58
_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  0.17  0.0  0.0  1.0
  Sc  Sc0  1  0.59  0.03  0.69  1.0
  Sc  Sc1  1  0.59  0.97  0.69  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_ZrSc2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   102.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Se
_chemical_formula_sum   'Zr1 Sc2 Se1'
_cell_volume   84.58
_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  -0.0  0.17  0.0  1.0
  Sc  Sc1  1  0.69  0.59  0.97  1.0
  Sc  Sc2  1  0.69  0.59  0.03  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Zr Sc Sc Se