data_[Zr4Mn40B8]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.9945]
_cell_length_b [8.9778]
_cell_length_c [7.7868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr(Mn5B)2]
_chemical_formula_sum '[Zr4 Mn40 B8]'
_cell_volume [558.8763]
_cell_formula_units_Z [4]
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  0.1164  0.7500  1
  Mn  Mn1  8  0.0000  0.1746  0.0934  1
  Mn  Mn2  8  0.0000  0.3813  0.5614  1
  Mn  Mn3  8  0.1378  0.3893  0.2500  1
  Mn  Mn4  8  0.2229  0.0000  0.0000  1
  Mn  Mn5  8  0.2479  0.3642  0.7500  1
  B  B6  8  0.2500  0.2500  0.0000  1
]