data_[Mg4Ni12As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8008]
_cell_length_b [3.8563]
_cell_length_c [6.2509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgNi3As2]
_chemical_formula_sum '[Mg4 Ni12 As8]'
_cell_volume [336.8613]
_cell_formula_units_Z [4]
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  0.1190  0.0000  0.1460  1.0
  Ni  Ni1  4  0.0748  0.0000  0.6802  1.0
  Ni  Ni2  4  0.1448  0.5000  0.4825  1.0
  Ni  Ni3  4  0.1903  0.5000  0.9049  1.0
  As  As4  4  0.0118  0.5000  0.7788  1.0
  As  As5  4  0.2350  0.0000  0.6999  1.0
]