data_Mn4Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   94.97
_cell_angle_beta   94.97
_cell_angle_gamma   145.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4Sb5
_chemical_formula_sum   'Mn4 Sb5'
_cell_volume   197.95
_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
  Mn  Mn0  1  0.0  0.23  0.0  1.0
  Mn  Mn1  1  0.0  0.45  0.0  1.0
  Mn  Mn2  1  0.45  0.0  0.0  1.0
  Mn  Mn3  1  0.23  0.0  0.0  1.0
  Sb  Sb4  1  0.0  0.0  0.0  1.0
  Sb  Sb5  1  0.3  0.7  0.11  1.0
  Sb  Sb6  1  0.7  0.3  0.11  1.0
  Sb  Sb7  1  0.15  0.15  0.0  1.0
  Sb  Sb8  1  0.7  0.7  0.11  1.0

data_Mn4Sb5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.22
_cell_length_b   13.7
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   107.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn4Sb5
_chemical_formula_sum   'Mn8 Sb10'
_cell_volume   395.89
_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
  Mn  Mn0  4  0.27  0.27  0.0  1.0
  Mn  Mn1  4  0.38  0.38  0.0  1.0
  Sb  Sb2  4  0.11  0.3  0.11  1.0
  Sb  Sb3  2  0.0  0.0  0.0  1.0
  Sb  Sb4  2  0.35  0.5  0.0  1.0
  Sb  Sb5  2  0.42  0.0  0.11  1.0

Mn Mn Mn Mn Sb Sb Sb Sb Sb