data_CaTcO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   60.75
_cell_angle_beta   60.75
_cell_angle_gamma   60.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcO3
_chemical_formula_sum   'Ca2 Tc2 O6'
_cell_volume   120.0
_cell_formula_units_Z   2
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  0.0  0.55  1.0
  Ca  Ca1  1  0.0  0.0  0.26  1.0
  Tc  Tc2  1  0.0  0.0  0.07  1.0
  Tc  Tc3  1  0.0  0.0  0.77  1.0
  O  O4  1  0.37  0.58  0.86  1.0
  O  O5  1  0.46  0.62  0.86  1.0
  O  O6  1  0.18  0.79  0.86  1.0
  O  O7  1  0.54  0.41  0.62  1.0
  O  O8  1  0.61  0.4  0.62  1.0
  O  O9  1  0.85  0.19  0.62  1.0

data_CaTcO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   60.75
_cell_angle_beta   60.75
_cell_angle_gamma   60.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcO3
_chemical_formula_sum   'Ca2 Tc2 O6'
_cell_volume   120.0
_cell_formula_units_Z   2
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  0.0  0.45  1.0
  Ca  Ca1  1  0.0  0.0  0.74  1.0
  Tc  Tc2  1  0.0  0.0  0.23  1.0
  Tc  Tc3  1  0.0  0.0  0.93  1.0
  O  O4  1  0.21  0.82  0.14  1.0
  O  O5  1  0.38  0.54  0.14  1.0
  O  O6  1  0.42  0.63  0.14  1.0
  O  O7  1  0.59  0.46  0.38  1.0
  O  O8  1  0.6  0.39  0.38  1.0
  O  O9  1  0.81  0.15  0.38  1.0

Ca Ca Tc Tc O O O O O O
Ca Ca Tc Tc O O O O O O 0 9 - o o 0 3 o o o 1 2 o o o 3 9 - o o 3 6 o - o 4 5 o o o 4 6 o o o 7 8 o o o 8 9 o o o 