data_[Mg1Zr1Zn10]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2221]
_cell_length_b [5.1374]
_cell_length_c [8.9842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [MgZrZn10]
_chemical_formula_sum '[Mg1 Zr1 Zn10]'
_cell_volume [194.8735]
_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
[
  Mg  Mg0  1  0.0000  0.5000  0.5000  1
  Zr  Zr1  1  0.0000  0.0000  0.0000  1
  Zn  Zn2  4  0.5000  0.2421  0.2388  1
  Zn  Zn3  2  0.0000  0.0000  0.3376  1
  Zn  Zn4  2  0.0000  0.5000  0.1720  1
  Zn  Zn5  1  0.5000  0.0000  0.5000  1
  Zn  Zn6  1  0.5000  0.5000  0.0000  1
]