data_ScTeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.92
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   109.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTeP2
_chemical_formula_sum   'Sc1 Te1 P2'
_cell_volume   83.03
_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  Sc2  1  0.48  0.0  0.7  1.0
  Te  Te3  1  0.43  0.96  0.6  1.0
  P  P0  1  0.49  0.0  0.67  1.0
  P  P1  1  0.67  0.96  0.51  1.0

data_ScTeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.93
_cell_length_c   5.73
_cell_angle_alpha   109.66
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTeP2
_chemical_formula_sum   'Sc1 Te1 P2'
_cell_volume   83.03
_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  0.52  0.3  1.0
  Te  Te1  1  0.04  0.57  0.4  1.0
  P  P2  1  0.0  0.51  0.33  1.0
  P  P3  1  0.04  0.33  0.49  1.0

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