data_[Zr3Ti1Mn8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.8816]
_cell_length_b [4.8816]
_cell_length_c [8.1647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zr3TiMn8]
_chemical_formula_sum '[Zr3 Ti1 Mn8]'
_cell_volume [168.4978]
_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  Zr0  1  0.0000  0.0000  0.0692  1.0
  Zr  Zr1  1  0.6667  0.3333  0.5587  1.0
  Zr  Zr2  1  0.6667  0.3333  0.9358  1.0
  Ti  Ti3  1  0.0000  0.0000  0.4366  1.0
  Mn  Mn4  3  0.1625  0.8375  0.7461  1.0
  Mn  Mn5  3  0.5030  0.0060  0.2543  1.0
  Mn  Mn6  1  0.3333  0.6667  0.4988  1.0
  Mn  Mn7  1  0.3333  0.6667  0.9999  1.0
]