data_Sc2CrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   4.21
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CrRu
_chemical_formula_sum   'Sc2 Cr1 Ru1'
_cell_volume   67.43
_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
  Sc  Sc2  1  0.0  0.0  0.21  1.0
  Sc  Sc3  1  0.5  0.1  0.48  1.0
  Cr  Cr0  1  0.0  0.0  0.77  1.0
  Ru  Ru1  1  0.5  0.1  0.93  1.0

data_Sc2CrRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.21
_cell_length_b   2.99
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2CrRu
_chemical_formula_sum   'Sc2 Cr1 Ru1'
_cell_volume   67.43
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sc  Sc0  1  0.0  0.0  0.21  1.0
  Sc  Sc1  1  0.1  0.5  0.48  1.0
  Cr  Cr2  1  0.0  0.0  0.77  1.0
  Ru  Ru3  1  0.1  0.5  0.93  1.0

Sc Sc Cr Ru