data_[Ca1Pr7Sm3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.3361]
_cell_length_b [7.3361]
_cell_length_c [8.8804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaPr7Sm3]
_chemical_formula_sum '[Ca1 Pr7 Sm3]'
_cell_volume [413.8921]
_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  0.5559  1
  Pr  Pr1  3  0.0021  0.5010  0.5459  1
  Pr  Pr2  3  0.3380  0.1690  0.8930  1
  Pr  Pr3  1  0.3333  0.6667  0.8751  1
  Sm  Sm4  3  0.1691  0.3383  0.2124  1
]