data_[Zr6Mn8Si8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7604]
_cell_length_b [6.7801]
_cell_length_c [13.0315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr3(MnSi)4]
_chemical_formula_sum '[Zr6 Mn8 Si8]'
_cell_volume [332.2441]
_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  Zr0  4  0.0000  0.0000  0.1238  1.0
  Zr  Zr1  2  0.0000  0.5000  0.0000  1.0
  Mn  Mn2  8  0.0000  0.1944  0.3238  1.0
  Si  Si3  4  0.0000  0.3072  0.5000  1.0
  Si  Si4  4  0.0000  0.5000  0.2218  1.0
]