data_FeCu2SnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   131.19
_cell_angle_beta   131.19
_cell_angle_gamma   71.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2SnSe4
_chemical_formula_sum   'Fe1 Cu2 Sn1 Se4'
_cell_volume   188.45
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.88  0.0  0.83  1.0
  Cu  Cu2  1  0.0  0.88  0.83  1.0
  Sn  Sn3  1  0.0  0.0  0.66  1.0
  Se  Se4  1  0.33  0.33  0.52  1.0
  Se  Se5  1  0.56  0.44  0.15  1.0
  Se  Se6  1  0.44  0.56  0.15  1.0
  Se  Se7  1  0.56  0.56  0.18  1.0

data_FeCu2SnSe4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.16
_cell_length_b   8.16
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   125.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeCu2SnSe4
_chemical_formula_sum   'Fe2 Cu4 Sn2 Se8'
_cell_volume   376.91
_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
  Fe  Fe0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  4  0.06  0.06  0.95  1.0
  Sn  Sn2  2  0.0  0.0  0.66  1.0
  Se  Se3  4  0.0  0.44  0.15  1.0
  Se  Se4  2  0.17  0.5  0.86  1.0
  Se  Se5  2  0.44  0.0  0.07  1.0

Fe Cu Cu Sn Se Se Se Se