data_Zr2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   7.49
_cell_angle_alpha   115.07
_cell_angle_beta   115.07
_cell_angle_gamma   31.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Mn
_chemical_formula_sum   'Zr4 Mn2'
_cell_volume   113.25
_cell_formula_units_Z   2
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  0.88  0.0  0.96  1.0
  Zr  Zr3  1  0.62  0.0  0.88  1.0
  Zr  Zr4  1  0.96  0.0  0.85  1.0
  Zr  Zr5  1  0.7  0.0  0.76  1.0
  Mn  Mn0  1  0.69  0.0  0.71  1.0
  Mn  Mn1  1  0.89  0.0  0.02  1.0

data_Zr2Mn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.1
_cell_length_b   5.66
_cell_length_c   7.23
_cell_angle_alpha   69.92
_cell_angle_beta   77.63
_cell_angle_gamma   74.12
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2Mn
_chemical_formula_sum   'Zr4 Mn2'
_cell_volume   113.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.31  0.52  1.0
  Zr  Zr1  2  0.0  0.49  0.6  1.0
  Mn  Mn2  2  0.0  0.45  0.65  1.0

Zr Zr Zr Zr Mn Mn