data_CaTa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   124.63
_cell_angle_beta   124.63
_cell_angle_gamma   82.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Se
_chemical_formula_sum   'Ca1 Ta2 Se1'
_cell_volume   80.05
_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
  Ta  Ta2  1  0.0  0.0  0.75  1.0
  Ta  Ta3  1  0.0  0.31  0.87  1.0
  Se  Se1  1  0.31  0.0  0.87  1.0

data_CaTa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.97
_cell_angle_alpha   117.68
_cell_angle_beta   117.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Se
_chemical_formula_sum   'Ca1 Ta2 Se1'
_cell_volume   80.05
_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
  Ta  Ta1  1  0.56  0.87  0.56  1.0
  Ta  Ta2  1  0.75  0.75  0.75  1.0
  Se  Se3  1  0.87  0.56  0.56  1.0

Ca Ta Ta Se
Ca Ta Ta Se 0 1 o o - 1 2 o o o 1 3 o o o 