data_CaTc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   117.28
_cell_angle_beta   117.28
_cell_angle_gamma   117.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc3
_chemical_formula_sum   'Ca1 Tc3'
_cell_volume   65.66
_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  0.0  0.0  1.0
  Tc  Tc1  1  0.7  0.67  0.9  1.0
  Tc  Tc2  1  0.3  0.67  0.9  1.0
  Tc  Tc3  1  0.0  0.65  0.9  1.0

data_CaTc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   117.28
_cell_angle_beta   99.6
_cell_angle_gamma   99.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc3
_chemical_formula_sum   'Ca1 Tc3'
_cell_volume   65.66
_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  0.0  0.0  1.0
  Tc  Tc1  1  0.9  0.2  0.22  1.0
  Tc  Tc2  1  0.9  0.6  0.22  1.0
  Tc  Tc3  1  0.9  0.9  0.24  1.0

Ca Tc Tc Tc