data_In2CuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   138.66
_cell_angle_beta   138.66
_cell_angle_gamma   59.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2CuSe
_chemical_formula_sum   'In2 Cu1 Se1'
_cell_volume   83.39
_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  In1  1  0.04  0.0  0.5  1.0
  In  In2  1  0.0  0.0  0.01  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.04  0.5  1.0

data_In2CuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.78
_cell_angle_alpha   110.67
_cell_angle_beta   110.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2CuSe
_chemical_formula_sum   'In2 Cu1 Se1'
_cell_volume   83.39
_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  0.5  0.0  0.54  1.0
  In  In1  1  0.99  0.0  0.99  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.54  0.04  0.54  1.0

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