data_Sc2TaCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   137.81
_cell_angle_beta   137.81
_cell_angle_gamma   61.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaCr
_chemical_formula_sum   'Sc2 Ta1 Cr1'
_cell_volume   72.69
_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  0.97  0.0  0.35  1.0
  Sc  Sc2  1  0.0  0.97  0.35  1.0
  Ta  Ta3  1  0.0  0.0  0.7  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Sc2TaCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   120.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2TaCr
_chemical_formula_sum   'Sc4 Ta2 Cr2'
_cell_volume   145.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.13  0.48  0.61  1.0
  Ta  Ta1  2  0.3  0.0  0.3  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0

Sc Sc Ta Cr