data_[Ca4Sc2Ta2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3473]
_cell_length_b [5.4782]
_cell_length_c [11.7224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca2ScTa]
_chemical_formula_sum '[Ca4 Sc2 Ta2]'
_cell_volume [214.9601]
_cell_formula_units_Z [2]
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  4  0.0000  0.0000  0.2678  1
  Sc  Sc1  2  0.0000  0.5000  0.5000  1
  Ta  Ta2  2  0.0000  0.5000  0.0000  1
]