data_ZrMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn3
_chemical_formula_sum   'Zr2 Mn6'
_cell_volume   124.81
_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  Zr6  1  0.82  0.63  0.4  1.0
  Zr  Zr7  1  0.0  0.26  0.13  1.0
  Mn  Mn0  1  0.0  0.54  0.4  1.0
  Mn  Mn1  1  0.82  0.35  0.13  1.0
  Mn  Mn2  1  0.49  0.12  0.4  1.0
  Mn  Mn3  1  0.33  0.77  0.13  1.0
  Mn  Mn4  1  0.51  0.12  0.4  1.0
  Mn  Mn5  1  0.31  0.77  0.13  1.0

data_ZrMn3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.53
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrMn3
_chemical_formula_sum   'Zr2 Mn6'
_cell_volume   124.81
_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  0.13  0.41  0.19  1.0
  Mn  Mn1  2  0.13  0.08  0.67  1.0
  Mn  Mn2  2  0.13  0.1  0.67  1.0
  Mn  Mn3  2  0.13  0.59  0.1  1.0

Zr Zr Mn Mn Mn Mn Mn Mn