data_Zr2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   6.83
_cell_angle_alpha   102.55
_cell_angle_beta   102.55
_cell_angle_gamma   31.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Mn
_chemical_formula_sum   'Zr4 Mn2'
_cell_volume   114.9
_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  0.66  0.0  0.72  1.0
  Zr  Zr3  1  0.14  0.0  0.6  1.0
  Zr  Zr4  1  0.02  0.0  0.99  1.0
  Zr  Zr5  1  0.98  0.0  0.24  1.0
  Mn  Mn0  1  0.93  0.0  0.43  1.0
  Mn  Mn1  1  0.69  0.0  0.87  1.0

data_Zr2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.72
_cell_length_c   6.83
_cell_angle_alpha   102.55
_cell_angle_beta   90.0
_cell_angle_gamma   105.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Mn
_chemical_formula_sum   'Zr4 Mn2'
_cell_volume   114.9
_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  Zr0  1  0.0  0.02  0.76  1.0
  Zr  Zr1  1  0.0  0.34  0.28  1.0
  Zr  Zr2  1  0.0  0.86  0.4  1.0
  Zr  Zr3  1  0.0  0.98  0.01  1.0
  Mn  Mn4  1  0.0  0.07  0.57  1.0
  Mn  Mn5  1  0.0  0.31  0.13  1.0

Zr Zr Zr Zr Mn Mn