data_Zr2MnSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   4.11
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   108.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnSb
_chemical_formula_sum   'Zr2 Mn1 Sb1'
_cell_volume   79.54
_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  0.39  0.0  0.05  1.0
  Zr  Zr3  1  0.06  0.06  0.78  1.0
  Mn  Mn0  1  0.27  0.0  0.3  1.0
  Sb  Sb1  1  0.22  0.06  0.08  1.0

data_Zr2MnSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.11
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   108.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnSb
_chemical_formula_sum   'Zr2 Mn1 Sb1'
_cell_volume   79.54
_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  0.06  0.06  0.78  1.0
  Zr  Zr1  1  0.39  0.0  0.05  1.0
  Mn  Mn2  1  0.27  0.0  0.3  1.0
  Sb  Sb3  1  0.22  0.06  0.08  1.0

Zr Zr Mn Sb
Zr Zr Mn Sb 0 3 o o o 0 1 o o - 1 3 o o + 2 3 o o o 