data_[Ca6Tm4Ta2P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Ta  1.5000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7950]
_cell_length_b [11.7587]
_cell_length_c [6.9733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Tm2TaP6]
_chemical_formula_sum '[Ca6 Tm4 Ta2 P12]'
_cell_volume [527.0675]
_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  0.1711  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Tm  Tm2  4  0.0000  0.3338  0.0000  1.0
  Ta  Ta3  2  0.0000  0.0000  0.0000  1.0
  P  P4  8  0.2311  0.1566  0.2239  1.0
  P  P5  4  0.2369  0.0000  0.7751  1.0
]