data_Ca2MnTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnTc
_chemical_formula_sum   'Ca2 Mn1 Tc1'
_cell_volume   76.18
_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  0.38  0.57  0.42  1.0
  Ca  Ca1  1  0.38  0.43  0.42  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.76  0.0  0.0  1.0

data_Ca2MnTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.51
_cell_length_c   5.59
_cell_angle_alpha   119.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnTc
_chemical_formula_sum   'Ca2 Mn1 Tc1'
_cell_volume   76.18
_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  0.42  0.43  0.81  1.0
  Ca  Ca1  1  0.42  0.57  0.95  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.76  1.0

Ca Ca Mn Tc
Ca Ca Mn Tc 0 1 o o o 2 3 - o o 