data_CaTc2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   3.45
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   113.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2P
_chemical_formula_sum   'Ca1 Tc2 P1'
_cell_volume   80.9
_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  0.4  0.0  0.39  1.0
  Tc  Tc2  1  0.28  0.73  0.23  1.0
  Tc  Tc3  1  0.51  0.73  0.55  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_CaTc2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.9
_cell_length_c   5.22
_cell_angle_alpha   113.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2P
_chemical_formula_sum   'Ca1 Tc2 P1'
_cell_volume   80.9
_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  0.6  0.61  1.0
  Tc  Tc1  1  0.27  0.49  0.45  1.0
  Tc  Tc2  1  0.27  0.72  0.77  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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