data_Sc2TeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   140.66
_cell_angle_beta   140.66
_cell_angle_gamma   56.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TeAs
_chemical_formula_sum   'Sc2 Te1 As1'
_cell_volume   87.4
_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  0.03  0.65  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.03  0.0  0.65  1.0
  As  As0  1  0.0  0.0  0.3  1.0

data_Sc2TeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   6.03
_cell_angle_alpha   109.67
_cell_angle_beta   109.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TeAs
_chemical_formula_sum   'Sc2 Te1 As1'
_cell_volume   87.4
_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
  Sc  Sc1  1  0.38  0.03  0.38  1.0
  Te  Te2  1  0.35  0.0  0.38  1.0
  As  As3  1  0.7  0.0  0.7  1.0

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