data_[Mg2Zr10]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8319]
_cell_length_b [3.1703]
_cell_length_c [7.6409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgZr5]
_chemical_formula_sum '[Mg2 Zr10]'
_cell_volume [277.6370]
_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
[
  Mg  Mg0  2  0.2272  0.5000  0.9512  1.0
  Zr  Zr1  2  0.0020  0.0000  0.9967  1.0
  Zr  Zr2  2  0.0507  0.0000  0.6141  1.0
  Zr  Zr3  2  0.1648  0.5000  0.3361  1.0
  Zr  Zr4  2  0.3311  0.0000  0.6623  1.0
  Zr  Zr5  2  0.3908  0.0000  0.2729  1.0
]