data_[Cu2As2Se2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.7085]
_cell_length_b [4.4536]
_cell_length_c [7.7515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuAsSeCl]
_chemical_formula_sum '[Cu2 As2 Se2 Cl2]'
_cell_volume [194.3121]
_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
[
  Cu  Cu0  2  0.2550  0.0000  0.5085  1
  As  As1  2  0.2185  0.0000  0.2045  1
  Se  Se2  2  0.0829  0.5000  0.0588  1
  Cl  Cl3  2  0.4007  0.5000  0.6121  1
]