data_[Zr4Cu2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4024]
_cell_length_b [3.7738]
_cell_length_c [7.6821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr2CuAs]
_chemical_formula_sum '[Zr4 Cu2 As2]'
_cell_volume [146.8477]
_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
[
  Zr  Zr0  2  0.2052  0.7500  0.4282  1.0
  Zr  Zr1  2  0.2077  0.7500  0.9269  1.0
  Cu  Cu2  2  0.3417  0.2500  0.7112  1.0
  As  As3  2  0.3453  0.2500  0.2105  1.0
]