data_[Cu1Sn1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4472]
_cell_length_b [3.6376]
_cell_length_c [17.7284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CuSnSe2]
_chemical_formula_sum '[Cu1 Sn1 Se2]'
_cell_volume [351.2825]
_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  0.7517  0.0000  0.4525  1
  Sn  Sn1  1  0.3815  0.0000  0.5453  1
  Se  Se2  1  0.4570  0.5000  0.4242  1
  Se  Se3  1  0.8996  0.0000  0.5781  1
]