data_ZrSc2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   146.4
_cell_angle_beta   128.87
_cell_angle_gamma   62.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Fe
_chemical_formula_sum   'Zr1 Sc2 Fe1'
_cell_volume   79.24
_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  0.65  0.0  0.48  1.0
  Sc  Sc1  1  0.65  0.0  0.42  1.0
  Sc  Sc2  1  0.0  0.0  0.33  1.0
  Fe  Fe0  1  0.0  0.0  0.4  1.0

data_ZrSc2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.93
_cell_length_c   5.71
_cell_angle_alpha   115.56
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Fe
_chemical_formula_sum   'Zr1 Sc2 Fe1'
_cell_volume   79.24
_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  0.17  0.52  0.17  1.0
  Sc  Sc1  1  0.23  0.58  0.23  1.0
  Sc  Sc2  1  0.67  0.67  0.67  1.0
  Fe  Fe3  1  0.6  0.6  0.6  1.0

Zr Sc Sc Fe
Zr Sc Sc Fe 0 1 o o o 2 3 o o o 