data_[Ca2Sc1U1Sb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  U  1.3800  1.7500  0.9913
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5195]
_cell_length_b [4.4072]
_cell_length_c [7.6989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2ScUSb4]
_chemical_formula_sum '[Ca2 Sc1 U1 Sb4]'
_cell_volume [241.0605]
_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  0.5000  0.5000  1
  Ca  Ca1  1  0.5000  0.0000  0.5000  1
  Sc  Sc2  1  0.5000  0.5000  0.0000  1
  U  U3  1  0.0000  0.0000  0.0000  1
  Sb  Sb4  2  0.2477  0.5000  0.2299  1
  Sb  Sb5  2  0.2602  0.0000  0.7742  1
]