data_ZrScMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScMn
_chemical_formula_sum   'Zr1 Sc1 Mn1'
_cell_volume   58.09
_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  Zr2  1  0.59  0.92  0.78  1.0
  Sc  Sc1  1  0.0  0.0  0.9  1.0
  Mn  Mn0  1  1.0  0.84  0.6  1.0

data_ZrScMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScMn
_chemical_formula_sum   'Zr1 Sc1 Mn1'
_cell_volume   58.09
_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  0.59  0.92  0.78  1.0
  Sc  Sc1  1  0.0  0.0  0.9  1.0
  Mn  Mn2  1  1.0  0.84  0.6  1.0

Zr Sc Mn
Zr Sc Mn 0 1 + + o 0 2 o o o 0 2 - o o 1 2 - - o 