data_CaScTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScTe2
_chemical_formula_sum   'Ca1 Sc1 Te2'
_cell_volume   107.52
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.8  1.0
  Te  Te2  1  0.88  0.88  0.57  1.0
  Te  Te3  1  0.88  0.88  0.04  1.0

data_CaScTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaScTe2
_chemical_formula_sum   'Ca2 Sc2 Te4'
_cell_volume   215.04
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.8  1.0
  Te  Te2  2  0.38  0.5  0.04  1.0
  Te  Te3  2  0.38  0.5  0.57  1.0

Ca Sc Te Te
Ca Sc Te Te 0 3 - - o 0 1 o o - 1 2 - - o 