data_Sc3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   116.99
_cell_angle_beta   116.99
_cell_angle_gamma   116.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Cr
_chemical_formula_sum   'Sc3 Cr1'
_cell_volume   80.18
_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  Sc1  1  0.59  0.61  0.99  1.0
  Sc  Sc2  1  0.41  0.61  0.99  1.0
  Sc  Sc3  1  0.0  0.79  0.99  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Sc3Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   116.99
_cell_angle_beta   100.1
_cell_angle_gamma   100.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Cr
_chemical_formula_sum   'Sc3 Cr1'
_cell_volume   80.18
_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  Sc0  1  0.99  0.41  0.39  1.0
  Sc  Sc1  1  0.99  0.58  0.39  1.0
  Sc  Sc2  1  0.99  0.99  0.21  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Sc Sc Sc Cr