data_InCu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   6.23
_cell_angle_alpha   110.57
_cell_angle_beta   110.57
_cell_angle_gamma   52.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCu2Se
_chemical_formula_sum   'In1 Cu2 Se1'
_cell_volume   77.06
_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
  In  In2  1  0.14  0.0  0.19  1.0
  Cu  Cu0  1  0.66  0.0  0.65  1.0
  Cu  Cu1  1  0.9  0.0  0.64  1.0
  Se  Se3  1  0.29  0.0  0.85  1.0

data_InCu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.12
_cell_length_c   6.15
_cell_angle_alpha   71.69
_cell_angle_beta   72.8
_cell_angle_gamma   63.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCu2Se
_chemical_formula_sum   'In1 Cu2 Se1'
_cell_volume   77.06
_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
  In  In0  1  0.0  0.95  0.19  1.0
  Cu  Cu1  1  0.0  0.02  0.65  1.0
  Cu  Cu2  1  0.0  0.26  0.64  1.0
  Se  Se3  1  0.0  0.44  0.85  1.0

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