data_[Zr4Mn4Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.2953]
_cell_length_b [3.6352]
_cell_length_c [11.2621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrMnCl]
_chemical_formula_sum '[Zr4 Mn4 Cl4]'
_cell_volume [252.5841]
_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  2  0.2720  0.5000  0.5372  1.0
  Zr  Zr1  2  0.3992  0.5000  0.8946  1.0
  Mn  Mn2  2  0.1744  0.0000  0.7310  1.0
  Mn  Mn3  2  0.4984  0.0000  0.7052  1.0
  Cl  Cl4  2  0.1218  0.5000  0.0520  1.0
  Cl  Cl5  2  0.3826  0.0000  0.3797  1.0
]