data_[Mg8Ga4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ga  1.8100  1.3000  0.7600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.0532]
_cell_length_b [4.3416]
_cell_length_c [4.6442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg2GaAs]
_chemical_formula_sum '[Mg8 Ga4 As4]'
_cell_volume [376.0914]
_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  0.0275  0.5000  0.3396  1
  Mg  Mg1  2  0.0504  0.0000  0.8528  1
  Mg  Mg2  2  0.2055  0.5000  0.5009  1
  Mg  Mg3  2  0.3519  0.0000  0.2228  1
  Ga  Ga4  2  0.3840  0.5000  0.8014  1
  Ga  Ga5  2  0.4483  0.0000  0.7712  1
  As  As6  2  0.1178  0.0000  0.4077  1
  As  As7  2  0.2775  0.5000  0.0556  1
]