data_CaTc2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   130.85
_cell_angle_beta   113.7
_cell_angle_gamma   86.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2Se
_chemical_formula_sum   'Ca1 Tc2 Se1'
_cell_volume   78.42
_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  0.49  1.0
  Tc  Tc2  1  0.0  0.0  0.07  1.0
  Tc  Tc3  1  0.0  0.69  0.23  1.0
  Se  Se1  1  0.04  0.0  0.49  1.0

data_CaTc2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   66.3
_cell_angle_beta   65.42
_cell_angle_gamma   65.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2Se
_chemical_formula_sum   'Ca1 Tc2 Se1'
_cell_volume   78.42
_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  0.49  0.0  0.51  1.0
  Tc  Tc1  1  0.07  0.0  0.93  1.0
  Tc  Tc2  1  0.23  0.0  0.46  1.0
  Se  Se3  1  0.45  0.04  0.51  1.0

Ca Tc Tc Se