data_[Mg4Cu4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.1935]
_cell_length_b [4.1614]
_cell_length_c [7.2452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgCuAs]
_chemical_formula_sum '[Mg4 Cu4 As4]'
_cell_volume [216.8691]
_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  0.0602  0.0000  0.5127  1
  Mg  Mg1  2  0.2322  0.5000  0.8498  1
  Cu  Cu2  2  0.2230  0.5000  0.2161  1
  Cu  Cu3  2  0.3913  0.0000  0.3223  1
  As  As4  2  0.0558  0.0000  0.1322  1
  As  As5  2  0.3960  0.0000  0.6719  1
]