data_[Mg4Cu2As2]
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 [C2/m]
_cell_length_a [7.6899]
_cell_length_b [3.0778]
_cell_length_c [6.5531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2CuAs]
_chemical_formula_sum '[Mg4 Cu2 As2]'
_cell_volume [152.2770]
_cell_formula_units_Z [2]
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  0.2468  0.5000  0.7411  1
  Cu  Cu1  2  0.0000  0.0000  0.5000  1
  As  As2  2  0.0000  0.5000  0.0000  1
]