data_[Zr3Mn4]
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
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.8289]
_cell_length_b [5.8289]
_cell_length_c [4.3482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Zr3Mn4]
_chemical_formula_sum '[Zr3 Mn4]'
_cell_volume [127.9418]
_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  3  0.0000  0.5000  0.0000  1
  Mn  Mn1  2  0.0000  0.0000  0.2476  1
  Mn  Mn2  2  0.3333  0.6667  0.5000  1
]