data_[Cu1Sb1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.6351]
_cell_length_b [3.8621]
_cell_length_c [4.8259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CuSbAs2]
_chemical_formula_sum '[Cu1 Sb1 As2]'
_cell_volume [82.0793]
_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
[
  Cu  Cu0  1  0.0000  0.5000  0.5000  1
  Sb  Sb1  1  0.5000  0.5000  0.0000  1
  As  As2  2  0.2458  0.0000  0.3141  1
]