data_[Ca1Tm1Pa2P4]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8877]
_cell_length_b [4.0002]
_cell_length_c [6.9417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaTm(PaP2)2]
_chemical_formula_sum '[Ca1 Tm1 Pa2 P4]'
_cell_volume [180.2234]
_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
  Tm  Tm1  1  0.5000  0.0000  0.5000  1
  Pa  Pa2  1  0.0000  0.0000  0.0000  1
  Pa  Pa3  1  0.0000  0.5000  0.5000  1
  P  P4  2  0.2400  0.0000  0.7422  1
  P  P5  2  0.2455  0.5000  0.2523  1
]