data_[Ta1P2Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.3323]
_cell_length_b [3.5198]
_cell_length_c [7.7233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TaP2Cl]
_chemical_formula_sum '[Ta1 P2 Cl1]'
_cell_volume [90.5864]
_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
[
  Ta  Ta0  1  0.0000  0.5000  0.4047  1
  P  P1  1  0.0000  0.0000  0.1245  1
  P  P2  1  0.5000  0.0000  0.3183  1
  Cl  Cl3  1  0.5000  0.5000  0.6525  1
]