data_TeAs2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   70.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Pt
_chemical_formula_sum   'Te1 As2 Pt1'
_cell_volume   84.33
_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
  Te  Te3  1  0.0  0.0  0.69  1.0
  As  As0  1  0.96  0.0  0.08  1.0
  As  As1  1  0.0  0.0  0.14  1.0
  Pt  Pt2  1  0.96  0.0  0.82  1.0

data_TeAs2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   109.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Pt
_chemical_formula_sum   'Te1 As2 Pt1'
_cell_volume   84.33
_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
  Te  Te0  1  0.0  0.0  0.31  1.0
  As  As1  1  0.0  0.0  0.86  1.0
  As  As2  1  0.04  0.0  0.92  1.0
  Pt  Pt3  1  0.04  0.0  0.18  1.0

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