data_CaTa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   153.93
_cell_angle_beta   133.13
_cell_angle_gamma   54.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2As
_chemical_formula_sum   'Ca1 Ta2 As1'
_cell_volume   82.23
_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  Ca1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.44  0.0  0.32  1.0
  Ta  Ta3  1  0.0  0.53  0.34  1.0
  As  As0  1  0.0  0.0  0.66  1.0

data_CaTa2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.06
_cell_length_c   6.36
_cell_angle_alpha   113.43
_cell_angle_beta   103.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2As
_chemical_formula_sum   'Ca1 Ta2 As1'
_cell_volume   82.23
_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  0.12  0.68  0.12  1.0
  Ta  Ta2  1  0.66  0.19  0.19  1.0
  As  As3  1  0.34  0.34  0.34  1.0

Ca Ta Ta As
Ca Ta Ta As 0 2 o o o 0 2 o - - 0 3 o o - 0 1 o o o 2 3 o + o 