data_CuSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   32.89
_cell_angle_beta   32.89
_cell_angle_gamma   32.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSnSe2
_chemical_formula_sum   'Cu1 Sn1 Se2'
_cell_volume   82.98
_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  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.66  1.0
  Se  Se1  1  0.0  0.0  0.28  1.0
  Se  Se2  1  0.0  0.0  0.03  1.0

data_CuSnSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.68
_cell_length_b   3.86
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   109.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuSnSe2
_chemical_formula_sum   'Cu2 Sn2 Se4'
_cell_volume   165.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Sn  Sn1  2  0.0  0.0  0.34  1.0
  Se  Se2  2  -0.0  0.0  0.97  1.0
  Se  Se3  2  0.0  0.0  0.72  1.0

Cu Sn Se Se
Cu Sn Se Se 0 3 o o o 0 1 o o - 0 2 o o o 1 2 o o o 1 3 o o + 2 3 o o o 