data_[Mg6Zr42O15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2402]
_cell_length_b [3.2402]
_cell_length_c [135.7688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg2Zr14O5]
_chemical_formula_sum '[Mg6 Zr42 O15]'
_cell_volume [1234.4859]
_cell_formula_units_Z [3]
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
[
  Mg  Mg0  3  0.0000  0.0000  0.5557  1
  Mg  Mg1  3  0.0000  0.0000  0.6923  1
  Zr  Zr2  3  0.0000  0.0000  0.0070  1
  Zr  Zr3  3  0.0000  0.0000  0.0692  1
  Zr  Zr4  3  0.0000  0.0000  0.1263  1
  Zr  Zr5  3  0.0000  0.0000  0.1842  1
  Zr  Zr6  3  0.0000  0.0000  0.2421  1
  Zr  Zr7  3  0.0000  0.0000  0.3168  1
  Zr  Zr8  3  0.0000  0.0000  0.3784  1
  Zr  Zr9  3  0.0000  0.0000  0.4405  1
  Zr  Zr10  3  0.0000  0.0000  0.4985  1
  Zr  Zr11  3  0.0000  0.0000  0.6253  1
  Zr  Zr12  3  0.0000  0.0000  0.7546  1
  Zr  Zr13  3  0.0000  0.0000  0.8124  1
  Zr  Zr14  3  0.0000  0.0000  0.8694  1
  Zr  Zr15  3  0.0000  0.0000  0.9337  1
  O  O16  3  0.0000  0.0000  0.2572  1
  O  O17  3  0.0000  0.0000  0.3319  1
  O  O18  3  0.0000  0.0000  0.3934  1
  O  O19  3  0.0000  0.0000  0.6404  1
  O  O20  3  0.0000  0.0000  0.9489  1
]