data_ScMnTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   148.4
_cell_angle_beta   147.44
_cell_angle_gamma   46.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnTe2
_chemical_formula_sum   'Sc1 Mn1 Te2'
_cell_volume   84.3
_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  0.0  0.61  1.0
  Mn  Mn0  1  0.0  0.88  0.5  1.0
  Te  Te2  1  0.0  0.88  0.78  1.0
  Te  Te3  1  0.0  0.0  0.58  1.0

data_ScMnTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.75
_cell_length_c   6.69
_cell_angle_alpha   106.28
_cell_angle_beta   105.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnTe2
_chemical_formula_sum   'Sc1 Mn1 Te2'
_cell_volume   84.3
_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  0.39  0.39  0.39  1.0
  Mn  Mn1  1  0.5  0.37  0.37  1.0
  Te  Te2  1  0.22  0.09  0.09  1.0
  Te  Te3  1  0.42  0.42  0.42  1.0

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