data_CaZr2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   6.31
_cell_angle_alpha   95.25
_cell_angle_beta   95.25
_cell_angle_gamma   33.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Ta
_chemical_formula_sum   'Ca1 Zr2 Ta1'
_cell_volume   98.26
_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
  Zr  Zr2  1  0.58  0.0  0.86  1.0
  Zr  Zr3  1  0.96  0.0  0.43  1.0
  Ta  Ta1  1  0.77  0.0  0.14  1.0

data_CaZr2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.3
_cell_length_c   6.31
_cell_angle_alpha   95.25
_cell_angle_beta   90.0
_cell_angle_gamma   106.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Ta
_chemical_formula_sum   'Ca1 Zr2 Ta1'
_cell_volume   98.26
_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
  Zr  Zr1  1  0.0  0.04  0.57  1.0
  Zr  Zr2  1  0.0  0.42  0.14  1.0
  Ta  Ta3  1  0.0  0.23  0.86  1.0

Ca Zr Zr Ta