data_Ca2ScTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   38.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScTe
_chemical_formula_sum   'Ca2 Sc1 Te1'
_cell_volume   126.85
_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  0.51  1.0
  Ca  Ca1  1  0.25  0.0  0.54  1.0
  Sc  Sc2  1  0.0  0.0  0.3  1.0
  Te  Te3  1  0.25  0.0  0.1  1.0

data_Ca2ScTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.5
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   109.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScTe
_chemical_formula_sum   'Ca2 Sc1 Te1'
_cell_volume   126.85
_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  0.46  0.25  0.46  1.0
  Ca  Ca1  1  0.49  0.0  0.49  1.0
  Sc  Sc2  1  0.7  0.0  0.7  1.0
  Te  Te3  1  0.9  0.25  0.9  1.0

Ca Ca Sc Te