data_[Mg4Zr2Ga12]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.0306]
_cell_length_b [9.7634]
_cell_length_c [9.0478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg2ZrGa6]
_chemical_formula_sum '[Mg4 Zr2 Ga12]'
_cell_volume [356.0545]
_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  4  0.0000  0.1927  0.5426  1
  Zr  Zr1  2  0.5000  0.0000  0.0307  1
  Ga  Ga2  4  0.0000  0.1227  0.8311  1
  Ga  Ga3  4  0.5000  0.2287  0.2617  1
  Ga  Ga4  2  0.0000  0.0000  0.2526  1
  Ga  Ga5  2  0.5000  0.0000  0.4458  1
]