data_ZrScCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   7.39
_cell_angle_alpha   25.77
_cell_angle_beta   25.77
_cell_angle_gamma   25.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScCo2
_chemical_formula_sum   'Zr1 Sc1 Co2'
_cell_volume   67.07
_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  0.7  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.0  0.0  0.32  1.0
  Co  Co1  1  0.0  0.0  0.09  1.0

data_ZrScCo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   3.29
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   104.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrScCo2
_chemical_formula_sum   'Zr2 Sc2 Co4'
_cell_volume   134.13
_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
  Zr  Zr0  2  0.0  0.0  0.3  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Co  Co2  2  0.0  0.0  0.68  1.0
  Co  Co3  2  0.0  0.0  0.91  1.0

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