data_[Zr3Cu4As4]
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 [Pm]
_cell_length_a [6.5201]
_cell_length_b [3.8418]
_cell_length_c [7.6612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr3(CuAs)4]
_chemical_formula_sum '[Zr3 Cu4 As4]'
_cell_volume [191.7711]
_cell_formula_units_Z [1]
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  1  0.4749  0.0000  0.3218  1
  Zr  Zr1  1  0.5274  0.5000  0.6730  1
  Zr  Zr2  1  0.9667  0.0000  0.1856  1
  Cu  Cu3  1  0.1625  0.5000  0.4400  1
  Cu  Cu4  1  0.3689  0.0000  0.9353  1
  Cu  Cu5  1  0.6329  0.5000  0.0545  1
  Cu  Cu6  1  0.8533  0.0000  0.5795  1
  As  As7  1  0.2256  0.0000  0.6308  1
  As  As8  1  0.2552  0.5000  0.1099  1
  As  As9  1  0.7557  0.0000  0.8834  1
  As  As10  1  0.7749  0.5000  0.3835  1
]