data_ZrMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   4.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   146.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2
_chemical_formula_sum   'Zr2 Mn4'
_cell_volume   97.31
_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  Zr4  1  0.91  0.88  0.02  1.0
  Zr  Zr5  1  0.91  0.12  0.01  1.0
  Mn  Mn0  1  0.91  0.8  0.02  1.0
  Mn  Mn1  1  0.91  0.2  0.01  1.0
  Mn  Mn2  1  0.91  0.18  0.02  1.0
  Mn  Mn3  1  0.91  0.82  0.01  1.0

data_ZrMn2
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   3.82
_cell_length_b   4.02
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   ZrMn2
_chemical_formula_sum   'Zr2 Mn4'
_cell_volume   97.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  0.12  0.5  0.62  1.0
  Mn  Mn1  2  0.18  0.5  0.68  1.0
  Mn  Mn2  2  0.2  0.5  0.7  1.0

Zr Zr Mn Mn Mn Mn
Zr Zr Mn Mn Mn Mn 0 5 o o o 1 4 o o o 2 5 o o o 3 4 o o o 