data_[Ti4Zn1Ga1P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  Ga  1.8100  1.3000  0.7600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.3777]
_cell_length_b [3.3777]
_cell_length_c [13.4727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ti4ZnGaP2]
_chemical_formula_sum '[Ti4 Zn1 Ga1 P2]'
_cell_volume [133.1118]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.3528  1
  Ti  Ti1  2  0.6667  0.3333  0.1459  1
  Zn  Zn2  1  0.6667  0.3333  0.5000  1
  Ga  Ga3  1  0.0000  0.0000  0.0000  1
  P  P4  2  0.3333  0.6667  0.2501  1
]