data_[Ta4Cu2P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.7981]
_cell_length_b [5.7981]
_cell_length_c [10.6860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ta2CuP6]
_chemical_formula_sum '[Ta4 Cu2 P12]'
_cell_volume [359.2369]
_cell_formula_units_Z [2]
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  4  0.0000  0.0000  0.3545  1
  Cu  Cu1  2  0.0000  0.0000  0.0000  1
  P  P2  8  0.2068  0.7932  0.1923  1
  P  P3  4  0.2294  0.7706  0.5000  1
]