data_Zr5Mn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   95.4
_cell_angle_beta   95.4
_cell_angle_gamma   144.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Mn4
_chemical_formula_sum   'Zr5 Mn4'
_cell_volume   167.11
_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  Zr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.95  0.95  0.0  1.0
  Zr  Zr6  1  0.44  0.56  0.06  1.0
  Zr  Zr7  1  0.56  0.44  0.06  1.0
  Zr  Zr8  1  0.56  0.56  0.06  1.0
  Mn  Mn0  1  0.0  0.19  0.0  1.0
  Mn  Mn1  1  0.0  0.83  0.0  1.0
  Mn  Mn2  1  0.19  0.0  0.0  1.0
  Mn  Mn3  1  0.83  0.0  0.0  1.0

data_Zr5Mn4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.11
_cell_length_b   12.75
_cell_length_c   6.7
_cell_angle_alpha   90.0
_cell_angle_beta   107.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr5Mn4
_chemical_formula_sum   'Zr10 Mn8'
_cell_volume   334.22
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.0  0.44  0.94  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Zr  Zr2  2  0.05  0.0  0.0  1.0
  Zr  Zr3  2  0.44  0.0  0.94  1.0
  Mn  Mn4  4  0.09  0.09  -0.0  1.0
  Mn  Mn5  4  0.4  0.4  -0.0  1.0

Zr Zr Zr Zr Zr Mn Mn Mn Mn