data_[Ti12Ga4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9227]
_cell_length_b [4.5242]
_cell_length_c [6.8747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3GaP]
_chemical_formula_sum '[Ti12 Ga4 P4]'
_cell_volume [367.2498]
_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
[
  Ti  Ti0  4  0.0410  0.0000  0.7960  1
  Ti  Ti1  4  0.1621  0.0000  0.4756  1
  Ti  Ti2  4  0.2188  0.5000  0.1424  1
  Ga  Ga3  4  0.1383  0.5000  0.6871  1
  P  P4  4  0.1497  0.0000  0.1175  1
]