data_Zr3Mn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Mn5
_chemical_formula_sum   'Zr3 Mn5'
_cell_volume   122.68
_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  Zr5  1  0.14  0.0  0.0  1.0
  Zr  Zr6  1  0.14  0.7  0.2  1.0
  Zr  Zr7  1  0.14  0.3  0.2  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.57  0.78  0.0  1.0
  Mn  Mn2  1  0.57  0.22  0.0  1.0
  Mn  Mn3  1  0.72  0.0  0.2  1.0
  Mn  Mn4  1  0.55  0.0  0.2  1.0

data_Zr3Mn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   109.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Mn5
_chemical_formula_sum   'Zr3 Mn5'
_cell_volume   122.68
_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  0.14  0.0  1.0
  Zr  Zr1  1  0.2  0.14  0.3  1.0
  Zr  Zr2  1  0.2  0.14  0.7  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Mn  Mn4  1  0.0  0.57  0.22  1.0
  Mn  Mn5  1  0.0  0.57  0.78  1.0
  Mn  Mn6  1  0.2  0.55  0.0  1.0
  Mn  Mn7  1  0.2  0.72  0.0  1.0

Zr Zr Zr Mn Mn Mn Mn Mn
Zr Zr Zr Mn Mn Mn Mn Mn 0 3 o o o 0 1 o - o 0 2 o o o 1 3 o + o 1 2 o o o 1 4 o o o 1 7 o + o 2 3 o o o 4 7 o + o 4 6 o + o 5 7 o o o 6 7 o o o 