data_ScCuTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.72
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   102.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuTe2
_chemical_formula_sum   'Sc1 Cu1 Te2'
_cell_volume   94.63
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.25  0.0  0.39  1.0
  Te  Te2  1  0.09  0.86  0.69  1.0
  Te  Te3  1  0.16  0.86  0.08  1.0

data_ScCuTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   3.76
_cell_length_c   6.94
_cell_angle_alpha   102.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuTe2
_chemical_formula_sum   'Sc1 Cu1 Te2'
_cell_volume   94.63
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.75  0.61  1.0
  Te  Te2  1  0.14  0.84  0.92  1.0
  Te  Te3  1  0.14  0.91  0.31  1.0

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