data_BaCa2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   154.57
_cell_angle_beta   139.54
_cell_angle_gamma   48.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Tc
_chemical_formula_sum   'Ba1 Ca2 Tc1'
_cell_volume   140.72
_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
  Ba  Ba0  1  0.75  0.0  0.42  1.0
  Ca  Ca1  1  0.0  0.0  0.2  1.0
  Ca  Ca2  1  0.0  0.76  0.94  1.0
  Tc  Tc3  1  0.0  0.0  0.53  1.0

data_BaCa2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   5.51
_cell_length_c   7.97
_cell_angle_alpha   110.23
_cell_angle_beta   102.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Tc
_chemical_formula_sum   'Ba1 Ca2 Tc1'
_cell_volume   140.72
_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
  Ba  Ba0  1  0.33  0.58  0.33  1.0
  Ca  Ca1  1  0.06  0.82  0.82  1.0
  Ca  Ca2  1  0.8  0.8  0.8  1.0
  Tc  Tc3  1  0.47  0.47  0.47  1.0

Ba Ca Ca Tc