data_CrCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   32.36
_cell_angle_beta   32.36
_cell_angle_gamma   32.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuSe2
_chemical_formula_sum   'Cr1 Cu1 Se2'
_cell_volume   77.5
_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
  Cr  Cr0  1  0.0  0.0  0.01  1.0
  Cu  Cu1  1  0.0  0.0  0.38  1.0
  Se  Se2  1  0.0  0.0  0.04  1.0
  Se  Se3  1  0.0  0.0  0.88  1.0

data_CrCuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.49
_cell_length_b   3.75
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   108.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrCuSe2
_chemical_formula_sum   'Cr2 Cu2 Se4'
_cell_volume   155.0
_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
  Cr  Cr0  2  0.0  0.0  0.99  1.0
  Cu  Cu1  2  0.0  0.0  0.62  1.0
  Se  Se2  2  0.0  0.0  0.12  1.0
  Se  Se3  2  0.0  0.0  0.96  1.0

Cr Cu Se Se
Cr Cu Se Se 0 2 o o o 0 1 o o o 0 3 o o - 1 2 o o o 2 3 o o - 