data_[Ca6Tm4Pa2Sb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Pa  1.5000  1.8000  1.0400
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6555]
_cell_length_b [13.2624]
_cell_length_c [7.7612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Tm2PaSb6]
_chemical_formula_sum '[Ca6 Tm4 Pa2 Sb12]'
_cell_volume [744.2205]
_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
[
  Ca  Ca0  4  0.0000  0.1677  0.5000  1
  Ca  Ca1  2  0.0000  0.5000  0.5000  1
  Tm  Tm2  4  0.0000  0.3335  0.0000  1
  Pa  Pa3  2  0.0000  0.0000  0.0000  1
  Sb  Sb4  8  0.2436  0.1655  0.2349  1
  Sb  Sb5  4  0.2474  0.5000  0.2346  1
]