data_[Ca1Sc1Ta2]
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 [Pm]
_cell_length_a [3.0146]
_cell_length_b [4.7750]
_cell_length_c [6.4926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaScTa2]
_chemical_formula_sum '[Ca1 Sc1 Ta2]'
_cell_volume [92.6033]
_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  0.5424  0.0000  0.4866  1
  Sc  Sc1  1  0.2178  0.5000  0.7971  1
  Ta  Ta2  1  0.7488  0.5000  0.1888  1
  Ta  Ta3  1  0.9910  0.0000  0.0275  1
]