data_CaTeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   3.79
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   113.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeP2
_chemical_formula_sum   'Ca1 Te1 P2'
_cell_volume   97.52
_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  0.51  0.0  0.42  1.0
  Te  Te3  1  0.08  0.9  0.4  1.0
  P  P1  1  0.05  0.9  0.25  1.0
  P  P2  1  0.95  0.0  0.45  1.0

data_CaTeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   4.75
_cell_length_c   5.9
_cell_angle_alpha   113.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeP2
_chemical_formula_sum   'Ca1 Te1 P2'
_cell_volume   97.52
_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  0.49  0.58  1.0
  Te  Te1  1  0.1  0.92  0.6  1.0
  P  P2  1  0.0  0.05  0.55  1.0
  P  P3  1  0.1  0.95  0.75  1.0

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