data_[Cr12Tc12P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Tc  1.9000  1.3500  0.7417
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.1562]
_cell_length_b [10.5529]
_cell_length_c [6.0094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [CrTcP]
_chemical_formula_sum '[Cr12 Tc12 P12]'
_cell_volume [453.8231]
_cell_formula_units_Z [12]
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
[
  Cr  Cr0  8  0.0386  0.1285  0.8682  1
  Cr  Cr1  4  0.0000  0.0000  0.5046  1
  Tc  Tc2  4  0.2500  0.1728  0.5194  1
  Tc  Tc3  4  0.2500  0.5227  0.6682  1
  Tc  Tc4  4  0.2500  0.7114  0.0475  1
  P  P5  8  0.0064  0.1658  0.2382  1
  P  P6  4  0.2500  0.5293  0.2677  1
]