data_ZrSc2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   146.23
_cell_angle_beta   129.59
_cell_angle_gamma   62.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Ru
_chemical_formula_sum   'Zr1 Sc2 Ru1'
_cell_volume   81.49
_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  0.36  1.0
  Sc  Sc1  1  0.0  0.0  0.49  1.0
  Sc  Sc2  1  0.68  0.0  0.49  1.0
  Ru  Ru0  1  0.0  0.46  0.45  1.0

data_ZrSc2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.92
_cell_length_c   5.77
_cell_angle_alpha   115.21
_cell_angle_beta   106.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Ru
_chemical_formula_sum   'Zr1 Sc2 Ru1'
_cell_volume   81.49
_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  0.36  0.36  1.0
  Sc  Sc1  1  0.0  0.49  0.49  1.0
  Sc  Sc2  1  0.0  0.49  0.81  1.0
  Ru  Ru3  1  0.54  0.99  0.99  1.0

Zr Sc Sc Ru