data_[Mg1Fe6As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.9129]
_cell_length_b [6.9129]
_cell_length_c [3.5914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg(Fe3As2)2]
_chemical_formula_sum '[Mg1 Fe6 As4]'
_cell_volume [148.6309]
_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  0.6667  0.3333  0.0000  1.0
  Fe  Fe1  3  0.0735  0.5367  0.5000  1.0
  Fe  Fe2  3  0.1244  0.2488  0.0000  1.0
  As  As3  3  0.3067  0.1534  0.5000  1.0
  As  As4  1  0.3333  0.6667  0.0000  1.0
]