data_CaTeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   4.22
_cell_angle_alpha   96.23
_cell_angle_beta   96.23
_cell_angle_gamma   35.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeP2
_chemical_formula_sum   'Ca1 Te1 P2'
_cell_volume   103.06
_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
  Ca  Ca0  1  0.93  0.0  0.42  1.0
  Te  Te3  1  0.16  0.0  0.54  1.0
  P  P1  1  0.34  0.0  0.93  1.0
  P  P2  1  0.24  0.0  0.59  1.0

data_CaTeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.22
_cell_length_c   6.49
_cell_angle_alpha   96.23
_cell_angle_beta   107.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeP2
_chemical_formula_sum   'Ca1 Te1 P2'
_cell_volume   103.06
_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
  Ca  Ca0  1  0.0  0.42  0.93  1.0
  Te  Te1  1  0.0  0.54  0.16  1.0
  P  P2  1  0.0  0.59  0.24  1.0
  P  P3  1  0.0  0.93  0.34  1.0

Ca Te P P
Ca Te P P 0 1 + o o 1 3 o o o 2 3 o o o 