data_ZrSc2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   144.46
_cell_angle_beta   127.27
_cell_angle_gamma   65.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Mo
_chemical_formula_sum   'Zr1 Sc2 Mo1'
_cell_volume   85.13
_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  0.0  0.0  0.15  1.0
  Sc  Sc1  1  0.0  0.0  0.33  1.0
  Sc  Sc2  1  0.74  0.0  0.45  1.0
  Mo  Mo0  1  0.0  0.54  0.32  1.0

data_ZrSc2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.07
_cell_length_c   5.71
_cell_angle_alpha   116.37
_cell_angle_beta   107.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Mo
_chemical_formula_sum   'Zr1 Sc2 Mo1'
_cell_volume   85.13
_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  0.15  0.15  1.0
  Sc  Sc1  1  0.0  0.33  0.33  1.0
  Sc  Sc2  1  0.0  0.45  0.7  1.0
  Mo  Mo3  1  0.46  0.78  0.78  1.0

Zr Sc Sc Mo