data_Ba2CaTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66
_cell_length_b   7.66
_cell_length_c   7.66
_cell_angle_alpha   151.6
_cell_angle_beta   132.99
_cell_angle_gamma   55.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaTc
_chemical_formula_sum   'Ba2 Ca1 Tc1'
_cell_volume   155.57
_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  0.0  0.0  0.55  1.0
  Ba  Ba1  1  0.88  0.0  0.36  1.0
  Ca  Ca2  1  0.0  0.0  0.83  1.0
  Tc  Tc3  1  0.0  0.06  0.35  1.0

data_Ba2CaTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   6.11
_cell_length_c   7.66
_cell_angle_alpha   113.5
_cell_angle_beta   104.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaTc
_chemical_formula_sum   'Ba2 Ca1 Tc1'
_cell_volume   155.57
_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  0.45  0.45  0.45  1.0
  Ba  Ba1  1  0.52  0.64  0.52  1.0
  Ca  Ca2  1  0.17  0.17  0.17  1.0
  Tc  Tc3  1  0.65  0.7  0.7  1.0

Ba Ba Ca Tc