data_[Ca1Tc2Pb1]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.1539]
_cell_length_b [4.9026]
_cell_length_c [5.5737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaTc2Pb]
_chemical_formula_sum '[Ca1 Tc2 Pb1]'
_cell_volume [85.6535]
_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  0.5000  0.5000  0.0000  1
  Tc  Tc1  2  0.0787  0.0000  0.2003  1
  Pb  Pb2  1  0.0000  0.5000  0.5000  1
]