data_CaSc2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   146.62
_cell_angle_beta   131.97
_cell_angle_gamma   59.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Te
_chemical_formula_sum   'Ca1 Sc2 Te1'
_cell_volume   108.68
_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  0.85  0.0  0.19  1.0
  Sc  Sc2  1  0.0  0.62  0.4  1.0
  Te  Te3  1  0.0  0.0  0.59  1.0

data_CaSc2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   5.25
_cell_length_c   6.45
_cell_angle_alpha   114.01
_cell_angle_beta   106.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Te
_chemical_formula_sum   'Ca1 Sc2 Te1'
_cell_volume   108.68
_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  0.6  0.22  0.22  1.0
  Sc  Sc2  1  0.66  0.81  0.66  1.0
  Te  Te3  1  0.41  0.41  0.41  1.0

Ca Sc Sc Te