data_[Ca6Zr4U2P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  U  1.3800  1.7500  0.9913
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7550]
_cell_length_b [11.6974]
_cell_length_c [6.9897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Zr2UP6]
_chemical_formula_sum '[Ca6 Zr4 U2 P12]'
_cell_volume [522.8679]
_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  0.1670  0.5000  1
  Ca  Ca1  2  0.0000  0.5000  0.5000  1
  Zr  Zr2  4  0.0000  0.3336  0.0000  1
  U  U3  2  0.0000  0.0000  0.0000  1
  P  P4  8  0.2418  0.1670  0.2250  1
  P  P5  4  0.2412  0.5000  0.2245  1
]