data_ZrMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.7
_cell_length_c   2.22
_cell_angle_alpha   85.49
_cell_angle_beta   72.71
_cell_angle_gamma   21.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2
_chemical_formula_sum   'Zr1 Mn2'
_cell_volume   22.12
_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  0.0  0.0  0.0  1.0
  Mn  Mn0  1  1.0  0.98  0.65  1.0
  Mn  Mn1  1  1.0  0.98  0.57  1.0

data_ZrMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   1.99
_cell_length_b   2.22
_cell_length_c   5.7
_cell_angle_alpha   85.49
_cell_angle_beta   79.92
_cell_angle_gamma   63.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2
_chemical_formula_sum   'Zr1 Mn2'
_cell_volume   22.12
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.35  0.64  0.02  1.0
  Mn  Mn2  1  0.43  0.57  0.02  1.0

Zr Mn Mn
Zr Mn Mn 0 2 - - - 0 1 - - - 1 2 o o o 