data_[Ca6Ce4Zr2P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0226]
_cell_length_b [12.1655]
_cell_length_c [7.0425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Ce2ZrP6]
_chemical_formula_sum '[Ca6 Ce4 Zr2 P12]'
_cell_volume [567.2891]
_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  0.1681  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Ce  Ce2  4  0.0000  0.3336  0.0000  1.0
  Zr  Zr3  2  0.0000  0.0000  0.0000  1.0
  P  P4  8  0.2370  0.1608  0.2290  1.0
  P  P5  4  0.2447  0.0000  0.7713  1.0
]