data_GaCuTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   138.28
_cell_angle_beta   111.48
_cell_angle_gamma   83.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuTe2
_chemical_formula_sum   'Ga1 Cu1 Te2'
_cell_volume   99.32
_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
  Ga  Ga1  1  0.0  0.0  0.1  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.96  0.0  0.67  1.0
  Te  Te3  1  0.0  0.09  0.43  1.0

data_GaCuTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   68.52
_cell_angle_beta   69.14
_cell_angle_gamma   69.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuTe2
_chemical_formula_sum   'Ga1 Cu1 Te2'
_cell_volume   99.32
_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
  Ga  Ga0  1  0.1  -0.0  0.9  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.43  -0.0  0.67  1.0
  Te  Te3  1  0.71  0.96  0.33  1.0

Ga Cu Te Te
Ga Cu Te Te 0 1 o o o 0 3 o o o 1 2 - o - 2 3 + o o 