data_Sc2TaCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   145.44
_cell_angle_beta   127.44
_cell_angle_gamma   64.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaCr
_chemical_formula_sum   'Sc2 Ta1 Cr1'
_cell_volume   75.68
_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  0.0  0.45  0.41  1.0
  Sc  Sc2  1  0.0  0.0  0.41  1.0
  Ta  Ta3  1  0.0  0.45  0.4  1.0
  Cr  Cr0  1  0.0  0.0  0.84  1.0

data_Sc2TaCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.91
_cell_length_c   5.54
_cell_angle_alpha   116.28
_cell_angle_beta   107.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaCr
_chemical_formula_sum   'Sc2 Ta1 Cr1'
_cell_volume   75.68
_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  0.0  0.41  0.41  1.0
  Sc  Sc1  1  0.55  0.96  0.96  1.0
  Ta  Ta2  1  0.55  0.94  0.94  1.0
  Cr  Cr3  1  0.0  0.84  0.84  1.0

Sc Sc Ta Cr