data_[Mg2Zr4In2]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.9652]
_cell_length_b [3.3006]
_cell_length_c [5.3637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgZr2In]
_chemical_formula_sum '[Mg2 Zr4 In2]'
_cell_volume [179.2228]
_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  0.2544  0.5000  0.3165  1.0
  Zr  Zr1  2  0.2485  0.0000  0.8103  1.0
  Zr  Zr2  2  0.4989  0.5000  0.9402  1.0
  In  In3  2  0.4982  0.0000  0.4330  1.0
]