data_ScB2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   4.85
_cell_angle_alpha   112.34
_cell_angle_beta   112.34
_cell_angle_gamma   66.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB2Pt
_chemical_formula_sum   'Sc1 B2 Pt1'
_cell_volume   49.61
_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  Sc3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.69  0.0  0.73  1.0
  B  B1  1  0.04  0.0  0.6  1.0
  Pt  Pt2  1  0.87  0.0  0.16  1.0

data_ScB2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   4.8
_cell_angle_alpha   94.91
_cell_angle_beta   110.75
_cell_angle_gamma   113.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB2Pt
_chemical_formula_sum   'Sc1 B2 Pt1'
_cell_volume   49.61
_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
  B  B1  1  0.45  0.0  0.4  1.0
  B  B2  1  0.97  0.0  0.27  1.0
  Pt  Pt3  1  0.71  0.0  0.84  1.0

Sc B B Pt
Sc B B Pt 0 3 - o o 0 1 - o - 1 2 + o o 2 3 - o o 