data_[Ca2Tc12P7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tc  1.9000  1.3500  0.7417
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.5784]
_cell_length_b [9.5784]
_cell_length_c [3.9554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ca2Tc12P7]
_chemical_formula_sum '[Ca2 Tc12 P7]'
_cell_volume [314.2707]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.5000  1
  Ca  Ca1  1  0.6667  0.3333  0.0000  1
  Tc  Tc2  3  0.0620  0.5101  0.0000  1
  Tc  Tc3  3  0.2108  0.7602  0.5000  1
  Tc  Tc4  3  0.2978  0.2327  0.0000  1
  Tc  Tc5  3  0.3617  0.0993  0.5000  1
  P  P6  3  0.0665  0.2651  0.0000  1
  P  P7  3  0.4643  0.3977  0.5000  1
  P  P8  1  0.3333  0.6667  0.0000  1
]