data_[Mg4Ni4As4]
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 [Imm2]
_cell_length_a [3.9829]
_cell_length_b [7.0373]
_cell_length_c [6.8634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MgNiAs]
_chemical_formula_sum '[Mg4 Ni4 As4]'
_cell_volume [192.3751]
_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  2  0.0000  0.0000  0.8454  1.0
  Mg  Mg1  2  0.0000  0.5000  0.9026  1.0
  Ni  Ni2  4  0.0000  0.1972  0.2019  1.0
  As  As3  4  0.0000  0.2609  0.5342  1.0
]