data_1101152
_journal_name_full   'unknown'
_chemical_name_common  'Calcium tetraboride'
_chemical_formula_sum 'B4 Ca'
_chemical_formula_weight  83.32
_symmetry_cell_setting  'tetragonal'
_symmetry_space_group_name_H-M  'P 4/m b m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'
 'y+1/2, x+1/2, -z'
 '-y+1/2, -x+1/2, -z'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z'
 '-y, x, -z'
 'x-1/2, -y-1/2, z'
 '-x-1/2, y-1/2, z'
 '-y-1/2, -x-1/2, z'
 'y-1/2, x-1/2, z'
_cell_length_a  7.0989(7)
_cell_length_b  7.0989(7)
_cell_length_c  4.1353(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  208.40(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.656
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.31884(4) 0.81884(4) 0.0000 0.01221(16) Uani 1.00(7) 4 d S . .
B1 B 0.1780(2) 0.0352(2) 0.5000 0.0107(5) Uani 0.98(6) 2 d SP . .
B2 B 0.4168(2) 0.0832(2) 0.5000 0.0117(7) Uani 1.03(7) 4 d SP . .
B3 B 0.0000 0.0000 0.2052(5) 0.0111(6) Uani 1.00(7) 4 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ca1 0.01179(18) 0.01179(18) 0.0130(2) 0.000 0.000 0.00178(12)
B1 0.0119(8) 0.0117(8) 0.0085(7) 0.000 0.000 -0.0003(5)
B2 0.0119(7) 0.0119(7) 0.0113(10) 0.000 0.000 -0.0010(7)
B3 0.0123(8) 0.0123(8) 0.0089(9) 0.000 0.000 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 B3 2.7381(7) 9_565 ?
Ca1 B3 2.7381(7) 5 ?
Ca1 B3 2.7381(7) 1_565 ?
Ca1 B3 2.7381(7) 13_665 ?
Ca1 B1 2.7632(11) 7_556 ?
Ca1 B1 2.7632(11) 1_565 ?
Ca1 B1 2.7632(11) 7 ?
Ca1 B1 2.7632(11) 1_564 ?
Ca1 B2 2.8775(8) 9_666 ?
Ca1 B2 2.8775(8) 1_565 ?
Ca1 B2 2.8775(8) 9_665 ?
Ca1 B2 2.8775(8) 1_564 ?
B1 B2 1.729(2) . ?
B1 B3 1.7734(19) . ?
B1 B3 1.7734(19) 9_556 ?
B1 B1 1.822(2) 3 ?
B1 B1 1.822(2) 11_556 ?
B1 Ca1 2.7632(11) 1_545 ?
B1 Ca1 2.7632(11) 1_546 ?
B1 Ca1 2.8859(12) 3_656 ?
B1 Ca1 2.8859(12) 3_655 ?
B2 B2 1.670(5) 9_656 ?
B2 B1 1.729(2) 15_665 ?
B2 Ca1 2.8775(8) 9_666 ?
B2 Ca1 2.8775(8) 1_545 ?
B2 Ca1 2.8775(8) 9_665 ?
B2 Ca1 2.8775(8) 1_546 ?
B2 Ca1 3.1422(18) 3_655 ?
B2 Ca1 3.1422(18) 3_656 ?
B3 B3 1.697(4) 9 ?
B3 B1 1.7734(19) 3 ?
B3 B1 1.7734(19) 9_556 ?
B3 B1 1.7734(19) 11_556 ?
B3 Ca1 2.7381(7) 11_455 ?
B3 Ca1 2.7381(7) 3_655 ?
B3 Ca1 2.7381(7) 1_545 ?
B3 Ca1 2.7381(7) 9_565 ?