data_ZrSc2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   146.74
_cell_angle_beta   131.0
_cell_angle_gamma   60.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Co
_chemical_formula_sum   'Zr1 Sc2 Co1'
_cell_volume   77.59
_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
  Zr  Zr3  1  0.0  0.0  0.96  1.0
  Sc  Sc1  1  0.0  0.38  0.92  1.0
  Sc  Sc2  1  0.64  0.0  0.04  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0

data_ZrSc2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.76
_cell_length_c   5.74
_cell_angle_alpha   114.5
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Co
_chemical_formula_sum   'Zr1 Sc2 Co1'
_cell_volume   77.59
_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
  Zr  Zr0  1  0.04  0.04  0.04  1.0
  Sc  Sc1  1  0.08  0.46  0.46  1.0
  Sc  Sc2  1  0.61  0.96  0.61  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0

Zr Sc Sc Co
Zr Sc Sc Co 0 3 o o + 0 1 o o o 0 2 - o + 1 2 - o o 1 2 - + + 1 3 o o + 2 3 + o o 