data_ScTaCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   4.55
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaCr2
_chemical_formula_sum   'Sc1 Ta1 Cr2'
_cell_volume   62.44
_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  0.51  1.0
  Ta  Ta3  1  0.33  0.27  0.97  1.0
  Cr  Cr0  1  0.0  0.0  0.17  1.0
  Cr  Cr1  1  0.33  0.27  0.3  1.0

data_ScTaCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   4.55
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaCr2
_chemical_formula_sum   'Sc1 Ta1 Cr2'
_cell_volume   62.44
_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  0.0  0.51  1.0
  Ta  Ta1  1  0.33  0.27  0.97  1.0
  Cr  Cr2  1  0.0  0.0  0.17  1.0
  Cr  Cr3  1  0.33  0.27  0.3  1.0

Sc Ta Cr Cr
Sc Ta Cr Cr 0 3 o o o 0 2 o o o 1 2 o o + 1 3 o o + 2 3 o o o 