data_[Ca2Ta2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6427]
_cell_length_b [3.6443]
_cell_length_c [12.7711]
_cell_angle_alpha [91.1491]
_cell_angle_beta [97.6017]
_cell_angle_gamma [89.9986]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTaBr]
_chemical_formula_sum '[Ca2 Ta2 Br2]'
_cell_volume [168.0145]
_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  2  0.3524  0.7660  0.7202  1
  Ta  Ta1  2  0.2317  0.7472  0.4607  1
  Br  Br2  2  0.0911  0.7255  0.1581  1
]